Precise manipulation of the catalytic spin configuration and delineation of the relationship between spin related properties and oxidation pathways remain significant challenges in Fenton-like processes.Herein,encapsu...Precise manipulation of the catalytic spin configuration and delineation of the relationship between spin related properties and oxidation pathways remain significant challenges in Fenton-like processes.Herein,encapsulated cobalt nanoparticles and cobalt-nitrogen-doped carbon moieties,endowed with confinement effects and variations in shell curvature were constructed via straightforward pyrolysis strategies,inducing alterations in magnetic anisotropy,electronic energy levels and spin polarization.The enhanced spin polarization at cobalt sites leads to a reduction in crystal field splitting energy and an increase in electronic spin density.This phenomenon facilitated electron transfer from cobalt orbitals to pz orbitals of oxygen species within peroxymonosulfate molecules,thereby promoting the formation of high-valent cobalt species.The encapsulation effectively stabilized cobalt nanoparticles,mitigating their dissolution or deactivation during reactions,which in turn enhances stability and durability in continuous flow processes.The high-valent cobalt species within the shell exhibit increased exposure and generate localized high concentrations,thereby intensifying interactions with migrating pollutants and enabling efficient and selective oxidation of emerging compounds with elevated redox potentials.This work underscores the profound impact of confined encapsulation curvature and spin polarization characteristics of metal sites on catalytic oxidation pathways and performance,opening novel avenues for spin engineering in practical environmental catalysis.展开更多
Density functional method （B3p86） was used to optimize the structure of the molecule Fe2. The result showed that the ground electronic state for the molecule Fe2 is nonet state instead of septet state, which indicat...Density functional method （B3p86） was used to optimize the structure of the molecule Fe2. The result showed that the ground electronic state for the molecule Fe2 is nonet state instead of septet state, which indicates that there is a spin polarization effect in the molecule Fe2, i.e., in which there are 8 parallel spin electrons.In this case, the number of the unpaired d-orbit electrons is the largest, and these electrons occupy different spatial orbitals so that the energy of the molecule Fe2 is minimized. Meanwhile, the spin pollution was not found because the wave functions of the ground state do not mix with those of the higher energy states. In addition, the Murrell-Sorbie potential functions with the parameters for the ground electronic state and other exited electronic states of the molecule Fe2 were derived. The dissociation energy, equilibrium bond length and the vibration frequency for the ground electronic state of the molecule Fe2 are 3.5522 eV, 0.2137 nm and 292.914 cm^-1, respectively. Its force constants f2, f3 and f4 are 1.4115×1^02 a J/nm^2, -37.1751×103^aJ/nm^3 and 98.7596× 10^4 a J/nm^4, respectively. The other spectroscopic parameters ωexe, Be and αe for the ground electronic state of Fe2 are 0.3522, 0.0345 and 0.4963× 10^-4 cm^-1, respectively.展开更多
Based on density functional theory （DFT） calculations, we investigate the spin-related properties of spinless-hole injected organic molecule pentacene （Pc）. DFT calculations reveal that there is spontaneous spin p...Based on density functional theory （DFT） calculations, we investigate the spin-related properties of spinless-hole injected organic molecule pentacene （Pc）. DFT calculations reveal that there is spontaneous spin polarization in Pc when spinless-hole is injected. The chargeinduced magnetic moment of Pc increases linearly with the increasing of the extra hole charge amount and its maximum can be up to 1 μB per injected spinless-hole per Pc molecule. The magnetic moment is expected due to the injected unpaired charge. The injected hole will preferably ll the spin-splitted carbon pz orbitals, which makes the Pc molecule spin polarize.展开更多
Based on ab initio theory, the interracial spin polarization of a benzene-dithiolate molecule vertically adsorbed on a nickel surface is investigated by adopting different microscopic con- tact configurations. The res...Based on ab initio theory, the interracial spin polarization of a benzene-dithiolate molecule vertically adsorbed on a nickel surface is investigated by adopting different microscopic con- tact configurations. The results demonstrate a strong dependence of the interfacial spin polarization on the contact configuration, where the sign of spin polarization may vary from positive to negative with the change of contact configuration. By analyzing the projected density of states, an interracial orbital hybridization between the 3d orbital of the nickel atom and the sp3 hybridized orbital of the sulfur atom is observed. We also simulated the interracial adsorption in mechanically controllable break junction experiments. The magne- toresistance obtained from Julliere model is about 27% based on the calculated interracial spin polarization, which is consistent with experimental measurement.展开更多
Relativistic heavy-ion collisions create hot quark–gluon plasma as well as very strong electromagnetic(EM)and fluid vortical fields.The strong EM field and vorticity can induce intriguing macroscopic quantum phenomen...Relativistic heavy-ion collisions create hot quark–gluon plasma as well as very strong electromagnetic(EM)and fluid vortical fields.The strong EM field and vorticity can induce intriguing macroscopic quantum phenomena such as chiral magnetic,chiral separation,chiral electric separation,and chiral vortical effects as well as the spin polarization of hadrons.These phenomena provide us with experimentally feasible means to study the nontrivial topological sector of quantum chromodynamics,the possible parity violation of strong interaction at high temperature,and the subatomic spintronics of quark–gluon plasma.These studies,both in theory and in experiments,are strongly connected with other subfields of physics such as condensed matter physics,astrophysics,and cold atomic physics,and thus form an emerging interdisciplinary research area.We give an introduction to the aforementioned phenomena induced by the EM field and vorticity and an overview of the current status of experimental research in heavy-ion collisions.We also briefly discuss spin hydrodynamics as well as chiral and spin kinetic theories.展开更多
We give a brief overview of recent theoretical and experimental results on the chiral magnetic effect and spin polarization effect in heavy-ion collisions.We present updated experimental results for the chiral magneti...We give a brief overview of recent theoretical and experimental results on the chiral magnetic effect and spin polarization effect in heavy-ion collisions.We present updated experimental results for the chiral magnetic effect and related phenomena.The time evolution of the magnetic fields in different models is discussed.The newly developed quantum kinetic theory for massive fermions is reviewed.We present theoretical and experimental results for the polarization of K hyperons and the q00 value of vector mesons.展开更多
This paper uses the density functional theory （DFT）（B3p86） of Gaussian03 to optimize the structure of Fe2 molecule. The result shows that the ground state for Fe2 molecule is a 9-multiple state, which shows spin p...This paper uses the density functional theory （DFT）（B3p86） of Gaussian03 to optimize the structure of Fe2 molecule. The result shows that the ground state for Fe2 molecule is a 9-multiple state, which shows spin polarization effect of Fe2 molecule of transition metal elements for the first time. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state does not mingle with wavefunctions with higher energy states. So, that the ground state for Fe2 molecule is a 9-multiple state is indicative of the spin polarization effect of Fe2 molecule of transition metal elements. That is, there exist 8 parallel spin electrons. The non-conjugated electron is greatest in number. These electrons occupy different spacious tracks, so that the energy of the Fe2 molecule is minimized. It can be concluded that the effect of parallel spin of the Fe2 molecule is laFger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell Sorbie potential functions with the parameters for the ground state and other states of Fe2 molecule are derived. Dissociation energy De for the ground state of Fe2 molecule is 2.8586ev, equilibrium bond length Re is 0.2124nm, vibration frequency we is 336.38 cm^-1. Its force constants f2, f3, and f4 are 1.8615aJ.nm^-2, -8.6704aJ.nm^-3, 29.1676aj.nm^-4 respectively. The other spectroscopic data for the ground state of Fe2 molecule weXe, Be, αe are 1.5461 cm^-1, 0.1339cm^-1, 7.3428× 10^-4 cm^-1 respectively.展开更多
The density functional theory method （DFT） （b3p86） of Gaussian 03 has been used to optimize the structure of the Mn2 molecule. The result shows that the ground state of the Mn2 molecule is an 11-multiple state, in...The density functional theory method （DFT） （b3p86） of Gaussian 03 has been used to optimize the structure of the Mn2 molecule. The result shows that the ground state of the Mn2 molecule is an 11-multiple state, indicating a spin polarization effect in the Mn2 molecule, a transition metal element molecule. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state does not mingle with wavefunctions of higher-energy states. So the ground state for Mn2 molecule being of an 11-multiple state is the indicative of spin polarization effect of the Mn2 molecule among those in the transition metal elements： that is, there are 10 parallel spin electrons in a Mn2 molecule. The number of non-conjugated electrons is the greatest. These electrons occupy different spacious orbitals so that the energy of the Mn2 molecule is minimized. It can be concluded that the effect of parallel spin in the Mn2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell-Sorbie potential functions with the parameters for the ground state and other states of the Mn2 molecule are derived. The dissociation energy De for the ground state of the Mn2 molecule is 1.4477 eV, equilibrium bond length Re is 0.2506 nm, vibration frequency ωe is 211.51 cm^-1. Its force constants f2, f3, and f4 are 0.7240 aJ·nm-2, -3.35574 aJ·nm^-3, 11.4813 aJ·nm^-4 respectively. The other spectroscopic data for the ground state of the Mn2 molecule ωeχe, Be, αe are 1.5301 cm^-1, 0.0978 cm^-1, 7.7825×10^-4 cm^-1 respectively.展开更多
Electrocatalytic water splitting is limited by kinetics-sluggish oxygen evolution,in which the activity of catalysts depends on their electronic structure.However,the infl uence of electron spin polarization on cataly...Electrocatalytic water splitting is limited by kinetics-sluggish oxygen evolution,in which the activity of catalysts depends on their electronic structure.However,the infl uence of electron spin polarization on catalytic activity is ambiguous.Herein,we successfully regulate the spin polarization of Co_(3)O_(4)catalysts by tuning the concentration of cobalt defects from 0.8 to 14.5%.X-ray absorption spectroscopy spectra and density functional theory calculations confi rm that the spin polarization of Co_(3)O_(4)is positively correlated with the concentration of cobalt defects.Importantly,the enhanced spin polarization can increase hydroxyl group absorption to signifi cantly decrease the Gibbs free energy change value of the OER rate-determining step and regulate the spin polarization of oxygen species through a spin electron-exchange process to easily produce triplet-state O_(2),which can obviously increase electrocatalytic OER activity.In specifi c,Co_(3)O_(4)-50 with 14.5%cobalt defects exhibits the highest spin polarization and shows the best normalized OER activity.This work provides an important strategy to increase the water splitting activity of electrocatalysts via the rational regulation of electron spin polarization.展开更多
The density functional theory （DFT）（b3p86） of Gaussian 03 has been used to optimize the structure of the Co2 molecule, a transition metal element molecule. The result shows that the ground state for the Co2 molecu...The density functional theory （DFT）（b3p86） of Gaussian 03 has been used to optimize the structure of the Co2 molecule, a transition metal element molecule. The result shows that the ground state for the Co2 molecule is a 7-multiple state, indicating a spin polarization effect in the Co2 molecule. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state is not mingled with wavefunctions of higher-energy states. So for the ground state of Co2 molecule to be a 7-multiple state is the indicative of spin polarization effect of the Co2 molecule, that is, there exist 6 parallel spin electrons in a Co2 molecule. The number of non-conjugated electrons is the greatest. These electrons occupy different spacial orbitals so that the energy of the Co2 molecule is minimized. It can be concluded that the effect of parallel spin in the Co2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell-Sorbie potential functions with the parameters for the ground state and the other states of the Co2 molecule are derived. The dissociation energy De for the ground state of Co2 molecule is 4.0489eV, equilibrium bond length Re is 0.2061 nm, and vibration frequency we is 378.13 cm^-1. Its diatomic molecule force constants f2, f3, and f4 are 2.4824 aJ·nm^-2, -7.3451 aJ·nm^-3, and 11.2222 aJ·nm^-4 respectively（1 aJ=10^-18 J）. The other spectroscopic data for the ground state of Co2 molecule ωeХe, Be, and αe are 0.7202 cm^-1, 0.1347 cm^-1, and 2.9120× 10^-1 cm^-1 respectively. And weXe is the non-syntonic part of frequency, Be is the rotational constant, αe is revised constant of rotational constant for non-rigid part of Co2 molecule.展开更多
We propose a Rashba three-terminal double-quantum-dot device to generate a spin-polarized current and manipulate the electron spin in each quantum dot by utilizing the temperature gradient instead of the electric bias...We propose a Rashba three-terminal double-quantum-dot device to generate a spin-polarized current and manipulate the electron spin in each quantum dot by utilizing the temperature gradient instead of the electric bias voltage. This device possesses a nonresonant tunneling channel and two resonant tunneling channels. The Keldysh nonequilibrium Green＇s function techniques are employed to determinate the spin-polarized current flowing from the electrodes and the spin accumulation in each quantum dot. We find that their signs and magnitudes are well controllable by the gate voltage or the temperature gradient. This result is attributed to the change in the slope of the transmission probability at the Fermi levels in the low-temperature region. Importantly, an obviously pure spin current can be injected into or extracted from one of the three electrodes by properly choosing the temperature gradient and the gate voltages. Therefore, the device can be used as an ideal thermal generator to produce a pure spin current and manipulate the electron spin in the quantum dot.展开更多
From experimental results of spin polarized injection and transport in organic semiconductors（OSCs）,we theoretically study the current spin polarization and magnetoresistance under an electric and a magnetic field i...From experimental results of spin polarized injection and transport in organic semiconductors（OSCs）,we theoretically study the current spin polarization and magnetoresistance under an electric and a magnetic field in a ferromagnetic/organic semiconductor/ferromagnetic（FM/OSC/FM） sandwich structure according to the spin drift-diffusion theory and Ohm＇s law.From the calculations,it is found that the interfacial current spin polarization is enhanced by several orders of magnitude through tuning the magnetic and electric fields by taking into account the specific characteristics of OSC.Furthermore,the effects of the electric and magnetic fields on the magnetoresistance are also discussed in the sandwich structure.展开更多
We study two types of bright solitons in an attractive Bose-Einstein condensate with a spin-orbit interaction. By solving the coupled nonlinear SchrOdinger equations with the variational method and the imaginary time ...We study two types of bright solitons in an attractive Bose-Einstein condensate with a spin-orbit interaction. By solving the coupled nonlinear SchrOdinger equations with the variational method and the imaginary time evolution method, fundamental properties of solitons are carefully investigated in different parameter regimes. It is shown that the detuning between the Raman beam and energy states of the atoms dominates the ground state type and spin polarization strength. The soliton dynamics is also studied for various moving velocities for zero and nonzero detuning cases. We find that the shape of individual component solitons can be maintained when the moving speed of solitons is low and the detuning is small in the coupled harmonically trapped pseudo-spin polarization Bose-Einstein condensate.展开更多
With spin-polarized-dependent band gap renormalization effect taken into account, the energy-dependent evolu- tion of electron spin polarization in GaAs is calculated at room temperature and at a low temperature of 1O...With spin-polarized-dependent band gap renormalization effect taken into account, the energy-dependent evolu- tion of electron spin polarization in GaAs is calculated at room temperature and at a low temperature of 1OK. We consider the exciting light with right-handed circular polarization, and the calculation results show that the degree of electron spin polarization is dependent strongly on the quasi-Fermi levels of ｜1/2） and ｜- 1/2） spin conduction bands. At room temperature, the degree of electron spin polarization decreases sharply from 1 near the bottom of the conduction band, and then increases to a stable value above the quasi-Fermi level of the ｜- 1/2） band. The greater the quasi-Fermi level is, the higher the degree of electron spin polarization with excessive en- ergy above the quasi-Fermi level of the ｜- 1/2） band can be achieved. At low temperature, the degree of electron spin polarization decreases from 1 sharply near the bottom of the conduction band, and then increases with the excessive energy, and in particular, up to a maximum of i above the quasi-Fermi level of the ｜1/2） band.展开更多
Effective spin-polarized injection from magnetic semiconductor （MS） to nonmagnetic semiconductor （NMS） has been highlighted in recent years. In this paper we study theoretically the dependence of nonequilibrium sp...Effective spin-polarized injection from magnetic semiconductor （MS） to nonmagnetic semiconductor （NMS） has been highlighted in recent years. In this paper we study theoretically the dependence of nonequilibrium spin polarization （NESP） in NMS during spin-polarized injection through the magnetic p-n junction. Based on the theory in semiconductor physics, a model is established and the boundary conditions are determined in the case of no external spin-polarized injection and low bias. The control parameters that may influence the NESP in NMS are indicated by calculating the distribution of spin polarization. They are the doping concentrations, the equilibrium spin polarization in MS and the bias. The effective spin-polarized injection can be realized more easily by optimizing the above parameters.展开更多
We investigate spin-dependent electron transport through graphene-based Rash ba-strain double junctions. It is found that when electrons are injected from left normal graphene region, high spin polarization oscillatio...We investigate spin-dependent electron transport through graphene-based Rash ba-strain double junctions. It is found that when electrons are injected from left normal graphene region, high spin polarization oscillation is achieved due to the wave-vector-dependent resonant tunneling. The spin polarization is negligible once the incident direction is reversed. Such a remarkable difference arises from pseudogap caused by the Rashba spin-orbit interaction.展开更多
Density functional theory （DFT） （B3p86） has been used to optimize the structure of the molecule Ta2. The result shows that the ground state of molecule Ta2 is a 7-multiple state and its electronic configuration is...Density functional theory （DFT） （B3p86） has been used to optimize the structure of the molecule Ta2. The result shows that the ground state of molecule Ta2 is a 7-multiple state and its electronic configuration is ^7∑u^＋, which shows the spin polarization effect for molecule Ta2 of transition metal elements for the first time. Meanwhile, spin pollution has not been found because the wavefunction of the ground state does not mix with those of higher states. So, the fact that the ground state of molecule Ta2 is a 7-multiple state indicates a spin polarization effect of molecule Ta2 of the transition metal elements, i.e. there exist 6 parallel spin electrons and the non-conjugated electrons are greatest in number. These electrons occupy different space orbitals so that the energy of molecule Ta2 is minimized. It can be concluded that the effect of parallel spin of the molecule Ta2 is larger than the effect of the conjugated molecule, which is obviously related to the effect of d-electron delocalization. In addition, the Murrell-Sorbie potential functions with parameters for the ground state ^7∑u^＋ and other states of the molecule Ta2 are derived. The dissociation energy De, equilibrium bond length Re and vibration frequency we for the ground state of molecule Ta2 are 4.5513eV, 0.2433nm and 173.06cm^-1, respectively. Its force constants f2, f3 and f4 are 1.5965×10^2aJ.nm^-2, -6.4722×10^3aJ·nm^-3 and 29.4851×10^4aJ·nm^-4, respectively. Other spectroscopic data we xe, Be and αe for the ground state of Ta2 are 0.2078cm^-1, 0.0315 cm^-1 and 0.7858×10^-4 cm^-1, respectively.展开更多
Density functional Theory （DFT） （B3p86） of Gaussian03 has been used to optimize the structure of Os2 molecule. The result shows that the ground state for Os2 molecule is 9-multiple state and its electronic configu...Density functional Theory （DFT） （B3p86） of Gaussian03 has been used to optimize the structure of Os2 molecule. The result shows that the ground state for Os2 molecule is 9-multiple state and its electronic configuration is ^9∑^＋g, which shows spin polarization effect of Os2 molecule of transition metal elements for the first time. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state does not mingle with wavefunctions with higher energy states. So, the fact that the ground state for Os2 molecule is a 9-multiple state is indicative of spin polarization effect of Os2 molecule of transition metal elements. That is, there exist 8 parallel spin electrons. The non-conjugated electron is greatest in number. These electrons occupy different spacious tracks, so that the energy of Os2 molecule is minimized. It can be concluded that the effect of parallel spin of Os2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell-Sorbie potential functions with the parameters for the ground state ^9∑^＋g and other states of Os2 molecule are derived. Dissociation energy De for the ground state of Os2 molecule is 3.3971eV, equilibrium bond length Re is 0.2403nm, vibration frequency ωe is 235.32cm^-1. Its force constants f2, f3, and f4 are 3.1032×10^2aJ·nm^-2, -14.3425×10^3aJ·nm^-3 and 50.5792×10^4aJ·nm^-4 respectively. The other spectroscopic data for the ground state of Os2 molecule ωexe, Be and ae are 0.4277cm^- 1, 0.0307cm^- 1 and 0.6491 × 10^-4cm^-1 respectively.展开更多
The density functional theory （DFT） method （b3p86） of Gaussian 03 is used to optimize the structure of the Ni2 molecule. The result shows that the ground state for the Ni2 molecule is a 5-multiple state, symbolizi...The density functional theory （DFT） method （b3p86） of Gaussian 03 is used to optimize the structure of the Ni2 molecule. The result shows that the ground state for the Ni2 molecule is a 5-multiple state, symbolizing a spin polarization effect existing in the Ni2 molecule, a transition metal molecule, but no spin pollution is found because the wavefunction of the ground state does not mingle with wavefunctions of higher-energy states. So the ground state for Ni2 molecule, which is a 5-multiple state, is indicative of spin polarization effect of the Ni2 molecule, that is, there exist 4 parallel spin electrons in Ni2 molecule. The number of non-conjugated electrons is greatest. These electrons occupy different spatial orbitals so that the energy of the Ni2 molecule is minimized. It can be concluded that the effect of parallel spin in the Ni2 molecule is larger than that of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell-Sorbie potential functions with the parameters of the ground state and other states of the Ni2 molecule are derived. The dissociation energy De for the ground state of the Ni2 molecule is 1.835 eV, equilibrium bond length Re is 0.2243 nm, vibration frequency we is 262.35 cm^-1. Its force constants f2, f3 and f4 are 1.1901 aJ.nm^-2, -5.8723 aJ.nm^-3, and 21.2505 aJ.nm^-4 respectively. The other spectroscopic data for the ground state of the Ni2 molecule ωeχe, Be and αe are 1.6315cm 2, 0.1141 cm^-1, and 8.0145× 10^-4 cm^-1 respectively.展开更多
Density functional theory （DFT） （B3P86） of Gaussian 03 has been used to optimize the structure of the Cr2 molecule, a transition metal element molecule. The result shows that the ground state for the Cr2 molecule ...Density functional theory （DFT） （B3P86） of Gaussian 03 has been used to optimize the structure of the Cr2 molecule, a transition metal element molecule. The result shows that the ground state for the Cr2 molecule is a 13- multiple state, indicating that there exists a spin polarization effect in the Cr2 molecule. Meanwhile, we have not found any spin pollution because the wave function of the ground state does not mingle with wave functions of higher-energy states. So the ground state for Cr2 molecule being a 13-multiple state is indicative of spin polarization effect of the Cr2 molecule among transition metal elements, that is, there are 12 parallel spin electrons in the Cr2 molecule. The number of non-conjugated electrons is greatest. These electrons occupy different spatial orbitals so that the energy of the Cr2 molecule is minimized. It can be concluded that the effect of parallel spin in the Cr2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell Sorbie potential functions with the parameters for the ground state and other states of the Cr2 molecule are derived. The dissociation energy De for the ground state of the Cr2 molecule is 0.1034eV, equilibrium bond length Re is 0.3396 nm, and vibration frequency we is 73.81cm^-1. Its force constants f2, f3 and f4 are 0.0835, -0.2831 and 0.3535 aJ. nm^-4 respectively. The other spectroscopic data for the ground state of the Cr2 molecule ωeχe, Be and αe are 1.2105, 0.0562 and 7.2938 x 10^-4cm^-1 respectively.展开更多
文摘Precise manipulation of the catalytic spin configuration and delineation of the relationship between spin related properties and oxidation pathways remain significant challenges in Fenton-like processes.Herein,encapsulated cobalt nanoparticles and cobalt-nitrogen-doped carbon moieties,endowed with confinement effects and variations in shell curvature were constructed via straightforward pyrolysis strategies,inducing alterations in magnetic anisotropy,electronic energy levels and spin polarization.The enhanced spin polarization at cobalt sites leads to a reduction in crystal field splitting energy and an increase in electronic spin density.This phenomenon facilitated electron transfer from cobalt orbitals to pz orbitals of oxygen species within peroxymonosulfate molecules,thereby promoting the formation of high-valent cobalt species.The encapsulation effectively stabilized cobalt nanoparticles,mitigating their dissolution or deactivation during reactions,which in turn enhances stability and durability in continuous flow processes.The high-valent cobalt species within the shell exhibit increased exposure and generate localized high concentrations,thereby intensifying interactions with migrating pollutants and enabling efficient and selective oxidation of emerging compounds with elevated redox potentials.This work underscores the profound impact of confined encapsulation curvature and spin polarization characteristics of metal sites on catalytic oxidation pathways and performance,opening novel avenues for spin engineering in practical environmental catalysis.
基金This work was supported by the National Natural Science Foundation of China （No. 10574096） the Research Fund for the Doctoral Program of High Education （No. 20050610010）.
文摘Density functional method （B3p86） was used to optimize the structure of the molecule Fe2. The result showed that the ground electronic state for the molecule Fe2 is nonet state instead of septet state, which indicates that there is a spin polarization effect in the molecule Fe2, i.e., in which there are 8 parallel spin electrons.In this case, the number of the unpaired d-orbit electrons is the largest, and these electrons occupy different spatial orbitals so that the energy of the molecule Fe2 is minimized. Meanwhile, the spin pollution was not found because the wave functions of the ground state do not mix with those of the higher energy states. In addition, the Murrell-Sorbie potential functions with the parameters for the ground electronic state and other exited electronic states of the molecule Fe2 were derived. The dissociation energy, equilibrium bond length and the vibration frequency for the ground electronic state of the molecule Fe2 are 3.5522 eV, 0.2137 nm and 292.914 cm^-1, respectively. Its force constants f2, f3 and f4 are 1.4115×1^02 a J/nm^2, -37.1751×103^aJ/nm^3 and 98.7596× 10^4 a J/nm^4, respectively. The other spectroscopic parameters ωexe, Be and αe for the ground electronic state of Fe2 are 0.3522, 0.0345 and 0.4963× 10^-4 cm^-1, respectively.
文摘Based on density functional theory （DFT） calculations, we investigate the spin-related properties of spinless-hole injected organic molecule pentacene （Pc）. DFT calculations reveal that there is spontaneous spin polarization in Pc when spinless-hole is injected. The chargeinduced magnetic moment of Pc increases linearly with the increasing of the extra hole charge amount and its maximum can be up to 1 μB per injected spinless-hole per Pc molecule. The magnetic moment is expected due to the injected unpaired charge. The injected hole will preferably ll the spin-splitted carbon pz orbitals, which makes the Pc molecule spin polarize.
文摘Based on ab initio theory, the interracial spin polarization of a benzene-dithiolate molecule vertically adsorbed on a nickel surface is investigated by adopting different microscopic con- tact configurations. The results demonstrate a strong dependence of the interfacial spin polarization on the contact configuration, where the sign of spin polarization may vary from positive to negative with the change of contact configuration. By analyzing the projected density of states, an interracial orbital hybridization between the 3d orbital of the nickel atom and the sp3 hybridized orbital of the sulfur atom is observed. We also simulated the interracial adsorption in mechanically controllable break junction experiments. The magne- toresistance obtained from Julliere model is about 27% based on the calculated interracial spin polarization, which is consistent with experimental measurement.
基金supported by National Natural Science Foundation of China(Nos.11535012 and 11675041)。
文摘Relativistic heavy-ion collisions create hot quark–gluon plasma as well as very strong electromagnetic(EM)and fluid vortical fields.The strong EM field and vorticity can induce intriguing macroscopic quantum phenomena such as chiral magnetic,chiral separation,chiral electric separation,and chiral vortical effects as well as the spin polarization of hadrons.These phenomena provide us with experimentally feasible means to study the nontrivial topological sector of quantum chromodynamics,the possible parity violation of strong interaction at high temperature,and the subatomic spintronics of quark–gluon plasma.These studies,both in theory and in experiments,are strongly connected with other subfields of physics such as condensed matter physics,astrophysics,and cold atomic physics,and thus form an emerging interdisciplinary research area.We give an introduction to the aforementioned phenomena induced by the EM field and vorticity and an overview of the current status of experimental research in heavy-ion collisions.We also briefly discuss spin hydrodynamics as well as chiral and spin kinetic theories.
基金supported in part by the National Natural Science Foundation of China(Nos.11890713,11890714,11835002,11961131011,11421505,11535012 and 11890713)the Strategic Priority Research Program of the Chinese Academy of Sciences(Nos.XDB34030202 and XDB34030102)。
文摘We give a brief overview of recent theoretical and experimental results on the chiral magnetic effect and spin polarization effect in heavy-ion collisions.We present updated experimental results for the chiral magnetic effect and related phenomena.The time evolution of the magnetic fields in different models is discussed.The newly developed quantum kinetic theory for massive fermions is reviewed.We present theoretical and experimental results for the polarization of K hyperons and the q00 value of vector mesons.
文摘This paper uses the density functional theory （DFT）（B3p86） of Gaussian03 to optimize the structure of Fe2 molecule. The result shows that the ground state for Fe2 molecule is a 9-multiple state, which shows spin polarization effect of Fe2 molecule of transition metal elements for the first time. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state does not mingle with wavefunctions with higher energy states. So, that the ground state for Fe2 molecule is a 9-multiple state is indicative of the spin polarization effect of Fe2 molecule of transition metal elements. That is, there exist 8 parallel spin electrons. The non-conjugated electron is greatest in number. These electrons occupy different spacious tracks, so that the energy of the Fe2 molecule is minimized. It can be concluded that the effect of parallel spin of the Fe2 molecule is laFger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell Sorbie potential functions with the parameters for the ground state and other states of Fe2 molecule are derived. Dissociation energy De for the ground state of Fe2 molecule is 2.8586ev, equilibrium bond length Re is 0.2124nm, vibration frequency we is 336.38 cm^-1. Its force constants f2, f3, and f4 are 1.8615aJ.nm^-2, -8.6704aJ.nm^-3, 29.1676aj.nm^-4 respectively. The other spectroscopic data for the ground state of Fe2 molecule weXe, Be, αe are 1.5461 cm^-1, 0.1339cm^-1, 7.3428× 10^-4 cm^-1 respectively.
文摘The density functional theory method （DFT） （b3p86） of Gaussian 03 has been used to optimize the structure of the Mn2 molecule. The result shows that the ground state of the Mn2 molecule is an 11-multiple state, indicating a spin polarization effect in the Mn2 molecule, a transition metal element molecule. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state does not mingle with wavefunctions of higher-energy states. So the ground state for Mn2 molecule being of an 11-multiple state is the indicative of spin polarization effect of the Mn2 molecule among those in the transition metal elements： that is, there are 10 parallel spin electrons in a Mn2 molecule. The number of non-conjugated electrons is the greatest. These electrons occupy different spacious orbitals so that the energy of the Mn2 molecule is minimized. It can be concluded that the effect of parallel spin in the Mn2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell-Sorbie potential functions with the parameters for the ground state and other states of the Mn2 molecule are derived. The dissociation energy De for the ground state of the Mn2 molecule is 1.4477 eV, equilibrium bond length Re is 0.2506 nm, vibration frequency ωe is 211.51 cm^-1. Its force constants f2, f3, and f4 are 0.7240 aJ·nm-2, -3.35574 aJ·nm^-3, 11.4813 aJ·nm^-4 respectively. The other spectroscopic data for the ground state of the Mn2 molecule ωeχe, Be, αe are 1.5301 cm^-1, 0.0978 cm^-1, 7.7825×10^-4 cm^-1 respectively.
基金The authors appreciate the fi nancial support from the National Natural Science Foundation of China(Nos.21978200 and 22161142002)the Haihe Laboratory of Sustainable Chemical Transformations(CYZC202103).
文摘Electrocatalytic water splitting is limited by kinetics-sluggish oxygen evolution,in which the activity of catalysts depends on their electronic structure.However,the infl uence of electron spin polarization on catalytic activity is ambiguous.Herein,we successfully regulate the spin polarization of Co_(3)O_(4)catalysts by tuning the concentration of cobalt defects from 0.8 to 14.5%.X-ray absorption spectroscopy spectra and density functional theory calculations confi rm that the spin polarization of Co_(3)O_(4)is positively correlated with the concentration of cobalt defects.Importantly,the enhanced spin polarization can increase hydroxyl group absorption to signifi cantly decrease the Gibbs free energy change value of the OER rate-determining step and regulate the spin polarization of oxygen species through a spin electron-exchange process to easily produce triplet-state O_(2),which can obviously increase electrocatalytic OER activity.In specifi c,Co_(3)O_(4)-50 with 14.5%cobalt defects exhibits the highest spin polarization and shows the best normalized OER activity.This work provides an important strategy to increase the water splitting activity of electrocatalysts via the rational regulation of electron spin polarization.
基金Project supported by the National Natural Science Foundation of China （Grant No 10647136）.
文摘The density functional theory （DFT）（b3p86） of Gaussian 03 has been used to optimize the structure of the Co2 molecule, a transition metal element molecule. The result shows that the ground state for the Co2 molecule is a 7-multiple state, indicating a spin polarization effect in the Co2 molecule. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state is not mingled with wavefunctions of higher-energy states. So for the ground state of Co2 molecule to be a 7-multiple state is the indicative of spin polarization effect of the Co2 molecule, that is, there exist 6 parallel spin electrons in a Co2 molecule. The number of non-conjugated electrons is the greatest. These electrons occupy different spacial orbitals so that the energy of the Co2 molecule is minimized. It can be concluded that the effect of parallel spin in the Co2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell-Sorbie potential functions with the parameters for the ground state and the other states of the Co2 molecule are derived. The dissociation energy De for the ground state of Co2 molecule is 4.0489eV, equilibrium bond length Re is 0.2061 nm, and vibration frequency we is 378.13 cm^-1. Its diatomic molecule force constants f2, f3, and f4 are 2.4824 aJ·nm^-2, -7.3451 aJ·nm^-3, and 11.2222 aJ·nm^-4 respectively（1 aJ=10^-18 J）. The other spectroscopic data for the ground state of Co2 molecule ωeХe, Be, and αe are 0.7202 cm^-1, 0.1347 cm^-1, and 2.9120× 10^-1 cm^-1 respectively. And weXe is the non-syntonic part of frequency, Be is the rotational constant, αe is revised constant of rotational constant for non-rigid part of Co2 molecule.
基金Project supported by the National Natural Science Foundation of China (Grant Nos. 11247028, 11147162, and 61106126)the Open Fund of Jiangsu Laboratory of Advanced Functional Materials, China (Grant No. 12KFJJ001)
文摘We propose a Rashba three-terminal double-quantum-dot device to generate a spin-polarized current and manipulate the electron spin in each quantum dot by utilizing the temperature gradient instead of the electric bias voltage. This device possesses a nonresonant tunneling channel and two resonant tunneling channels. The Keldysh nonequilibrium Green＇s function techniques are employed to determinate the spin-polarized current flowing from the electrodes and the spin accumulation in each quantum dot. We find that their signs and magnitudes are well controllable by the gate voltage or the temperature gradient. This result is attributed to the change in the slope of the transmission probability at the Fermi levels in the low-temperature region. Importantly, an obviously pure spin current can be injected into or extracted from one of the three electrodes by properly choosing the temperature gradient and the gate voltages. Therefore, the device can be used as an ideal thermal generator to produce a pure spin current and manipulate the electron spin in the quantum dot.
基金Project supported by the National Natural Science Foundation of China （Grant Nos. 10904083 and 10904084） the Shandong Provincial Distinguished Middle-Aged and Young Scientist Encourage and Reward Foundation,China （Grant No. BS2009CL008） the Science and Technology Foundation for Institution of Higher Education of Shandong Province,China （Grant No. J09LA03）
文摘From experimental results of spin polarized injection and transport in organic semiconductors（OSCs）,we theoretically study the current spin polarization and magnetoresistance under an electric and a magnetic field in a ferromagnetic/organic semiconductor/ferromagnetic（FM/OSC/FM） sandwich structure according to the spin drift-diffusion theory and Ohm＇s law.From the calculations,it is found that the interfacial current spin polarization is enhanced by several orders of magnitude through tuning the magnetic and electric fields by taking into account the specific characteristics of OSC.Furthermore,the effects of the electric and magnetic fields on the magnetoresistance are also discussed in the sandwich structure.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11304270 and 11475144)
文摘We study two types of bright solitons in an attractive Bose-Einstein condensate with a spin-orbit interaction. By solving the coupled nonlinear SchrOdinger equations with the variational method and the imaginary time evolution method, fundamental properties of solitons are carefully investigated in different parameter regimes. It is shown that the detuning between the Raman beam and energy states of the atoms dominates the ground state type and spin polarization strength. The soliton dynamics is also studied for various moving velocities for zero and nonzero detuning cases. We find that the shape of individual component solitons can be maintained when the moving speed of solitons is low and the detuning is small in the coupled harmonically trapped pseudo-spin polarization Bose-Einstein condensate.
基金Supported by the National Natural Science Foundation of China under Grant Nos 11504194 and 11274189the Project of Shandong-Provincial Higher Educational Science and Technology Program under Grant No J14LJ06the Application Foundation Research Program of Qingdao under Grant No 14-2-4-101-jch
文摘With spin-polarized-dependent band gap renormalization effect taken into account, the energy-dependent evolu- tion of electron spin polarization in GaAs is calculated at room temperature and at a low temperature of 1OK. We consider the exciting light with right-handed circular polarization, and the calculation results show that the degree of electron spin polarization is dependent strongly on the quasi-Fermi levels of ｜1/2） and ｜- 1/2） spin conduction bands. At room temperature, the degree of electron spin polarization decreases sharply from 1 near the bottom of the conduction band, and then increases to a stable value above the quasi-Fermi level of the ｜- 1/2） band. The greater the quasi-Fermi level is, the higher the degree of electron spin polarization with excessive en- ergy above the quasi-Fermi level of the ｜- 1/2） band can be achieved. At low temperature, the degree of electron spin polarization decreases from 1 sharply near the bottom of the conduction band, and then increases with the excessive energy, and in particular, up to a maximum of i above the quasi-Fermi level of the ｜1/2） band.
基金Project supported by the National Natural Science Foundation of China （Grant No 60606021）, the Specialized Research Fund for the Doctoral Program of Higher Education of China （Grant No 20060003067） and the Key Fundamental Research Foundation of Tsinghua University of China （Grant No Jz2001010）.
文摘Effective spin-polarized injection from magnetic semiconductor （MS） to nonmagnetic semiconductor （NMS） has been highlighted in recent years. In this paper we study theoretically the dependence of nonequilibrium spin polarization （NESP） in NMS during spin-polarized injection through the magnetic p-n junction. Based on the theory in semiconductor physics, a model is established and the boundary conditions are determined in the case of no external spin-polarized injection and low bias. The control parameters that may influence the NESP in NMS are indicated by calculating the distribution of spin polarization. They are the doping concentrations, the equilibrium spin polarization in MS and the bias. The effective spin-polarized injection can be realized more easily by optimizing the above parameters.
基金Supported by the National Natural Science Foundation of China under Grant Nos.11364019,11165008,11065007the Foundation of East China Jiaotong University under Grant No.09121038
文摘We investigate spin-dependent electron transport through graphene-based Rash ba-strain double junctions. It is found that when electrons are injected from left normal graphene region, high spin polarization oscillation is achieved due to the wave-vector-dependent resonant tunneling. The spin polarization is negligible once the incident direction is reversed. Such a remarkable difference arises from pseudogap caused by the Rashba spin-orbit interaction.
基金Project supported by the National Natural Science Foundation of China （Grant No 10376022）, by the Scientific Project of Jiangxi Eduction Departments of China, and by the Research Funds of College of Jinggangshan.
文摘Density functional theory （DFT） （B3p86） has been used to optimize the structure of the molecule Ta2. The result shows that the ground state of molecule Ta2 is a 7-multiple state and its electronic configuration is ^7∑u^＋, which shows the spin polarization effect for molecule Ta2 of transition metal elements for the first time. Meanwhile, spin pollution has not been found because the wavefunction of the ground state does not mix with those of higher states. So, the fact that the ground state of molecule Ta2 is a 7-multiple state indicates a spin polarization effect of molecule Ta2 of the transition metal elements, i.e. there exist 6 parallel spin electrons and the non-conjugated electrons are greatest in number. These electrons occupy different space orbitals so that the energy of molecule Ta2 is minimized. It can be concluded that the effect of parallel spin of the molecule Ta2 is larger than the effect of the conjugated molecule, which is obviously related to the effect of d-electron delocalization. In addition, the Murrell-Sorbie potential functions with parameters for the ground state ^7∑u^＋ and other states of the molecule Ta2 are derived. The dissociation energy De, equilibrium bond length Re and vibration frequency we for the ground state of molecule Ta2 are 4.5513eV, 0.2433nm and 173.06cm^-1, respectively. Its force constants f2, f3 and f4 are 1.5965×10^2aJ.nm^-2, -6.4722×10^3aJ·nm^-3 and 29.4851×10^4aJ·nm^-4, respectively. Other spectroscopic data we xe, Be and αe for the ground state of Ta2 are 0.2078cm^-1, 0.0315 cm^-1 and 0.7858×10^-4 cm^-1, respectively.
基金Project supported by the National Natural Science Foundation of China （Grant No 10376022）.
文摘Density functional Theory （DFT） （B3p86） of Gaussian03 has been used to optimize the structure of Os2 molecule. The result shows that the ground state for Os2 molecule is 9-multiple state and its electronic configuration is ^9∑^＋g, which shows spin polarization effect of Os2 molecule of transition metal elements for the first time. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state does not mingle with wavefunctions with higher energy states. So, the fact that the ground state for Os2 molecule is a 9-multiple state is indicative of spin polarization effect of Os2 molecule of transition metal elements. That is, there exist 8 parallel spin electrons. The non-conjugated electron is greatest in number. These electrons occupy different spacious tracks, so that the energy of Os2 molecule is minimized. It can be concluded that the effect of parallel spin of Os2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell-Sorbie potential functions with the parameters for the ground state ^9∑^＋g and other states of Os2 molecule are derived. Dissociation energy De for the ground state of Os2 molecule is 3.3971eV, equilibrium bond length Re is 0.2403nm, vibration frequency ωe is 235.32cm^-1. Its force constants f2, f3, and f4 are 3.1032×10^2aJ·nm^-2, -14.3425×10^3aJ·nm^-3 and 50.5792×10^4aJ·nm^-4 respectively. The other spectroscopic data for the ground state of Os2 molecule ωexe, Be and ae are 0.4277cm^- 1, 0.0307cm^- 1 and 0.6491 × 10^-4cm^-1 respectively.
基金Project supported by the National Natural Science Foundation of China (Grant No 10647136)
文摘The density functional theory （DFT） method （b3p86） of Gaussian 03 is used to optimize the structure of the Ni2 molecule. The result shows that the ground state for the Ni2 molecule is a 5-multiple state, symbolizing a spin polarization effect existing in the Ni2 molecule, a transition metal molecule, but no spin pollution is found because the wavefunction of the ground state does not mingle with wavefunctions of higher-energy states. So the ground state for Ni2 molecule, which is a 5-multiple state, is indicative of spin polarization effect of the Ni2 molecule, that is, there exist 4 parallel spin electrons in Ni2 molecule. The number of non-conjugated electrons is greatest. These electrons occupy different spatial orbitals so that the energy of the Ni2 molecule is minimized. It can be concluded that the effect of parallel spin in the Ni2 molecule is larger than that of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell-Sorbie potential functions with the parameters of the ground state and other states of the Ni2 molecule are derived. The dissociation energy De for the ground state of the Ni2 molecule is 1.835 eV, equilibrium bond length Re is 0.2243 nm, vibration frequency we is 262.35 cm^-1. Its force constants f2, f3 and f4 are 1.1901 aJ.nm^-2, -5.8723 aJ.nm^-3, and 21.2505 aJ.nm^-4 respectively. The other spectroscopic data for the ground state of the Ni2 molecule ωeχe, Be and αe are 1.6315cm 2, 0.1141 cm^-1, and 8.0145× 10^-4 cm^-1 respectively.
基金Project supported by the National Natural Science Foundation of China （Grant No 10647136）.
文摘Density functional theory （DFT） （B3P86） of Gaussian 03 has been used to optimize the structure of the Cr2 molecule, a transition metal element molecule. The result shows that the ground state for the Cr2 molecule is a 13- multiple state, indicating that there exists a spin polarization effect in the Cr2 molecule. Meanwhile, we have not found any spin pollution because the wave function of the ground state does not mingle with wave functions of higher-energy states. So the ground state for Cr2 molecule being a 13-multiple state is indicative of spin polarization effect of the Cr2 molecule among transition metal elements, that is, there are 12 parallel spin electrons in the Cr2 molecule. The number of non-conjugated electrons is greatest. These electrons occupy different spatial orbitals so that the energy of the Cr2 molecule is minimized. It can be concluded that the effect of parallel spin in the Cr2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell Sorbie potential functions with the parameters for the ground state and other states of the Cr2 molecule are derived. The dissociation energy De for the ground state of the Cr2 molecule is 0.1034eV, equilibrium bond length Re is 0.3396 nm, and vibration frequency we is 73.81cm^-1. Its force constants f2, f3 and f4 are 0.0835, -0.2831 and 0.3535 aJ. nm^-4 respectively. The other spectroscopic data for the ground state of the Cr2 molecule ωeχe, Be and αe are 1.2105, 0.0562 and 7.2938 x 10^-4cm^-1 respectively.
