The stable sub-angstrom resolution of the aberration-corrected scanning transmission electron microscope(ACSTEM)makes it an advanced and practical characterization technique for all materials.Owing to the prosperous a...The stable sub-angstrom resolution of the aberration-corrected scanning transmission electron microscope(ACSTEM)makes it an advanced and practical characterization technique for all materials.Owing to the prosperous advancement in computational technology,specialized software and programs have emerged as potent facilitators across the entirety of electron microscopy characterization process.Utilizing advanced image processing algorithms promotes the rectification of image distortions,concurrently elevating the overall image quality to superior standards.Extracting high-resolution,pixel-level discrete information and converting it into atomic-scale,followed by performing statistical calculations on the physical matters of interest through quantitative analysis,represent an effective strategy to maximize the value of electron microscope images.The efficacious utilization of quantitative analysis of electron microscope images has become a progressively prominent consideration for materials scientists and electron microscopy researchers.This article offers a concise overview of the pivotal procedures in quantitative analysis and summarizes the computational methodologies involved from three perspectives:contrast,lattice and strain,as well as atomic displacements and polarization.It further elaborates on practical applications of these methods in electronic functional materials,notably in piezoelectrics/ferroelectrics and thermoelectrics.It emphasizes the indispensable role of quantitative analysis in fundamental theoretical research,elucidating the structure–property correlations in high-performance systems,and guiding synthesis strategies.展开更多
There has been a great progress in the synthesis of a variety of inorganic colloidal nanocrystals(NCs)with highly controlled size and shape in the last decade.This achievement has promoted comprehensive researches on ...There has been a great progress in the synthesis of a variety of inorganic colloidal nanocrystals(NCs)with highly controlled size and shape in the last decade.This achievement has promoted comprehensive researches on the fabrication and engineering of NC devices with novel structure and function with the aim of utilizing them in a wide area of applications,including electronics and optoelectronics,by using various NC assembling and patterning methods.However,colloidal NCs having been extensively investigated so far are mostly metals,semiconductors and magnetic materials,and only limited investigations on oxide NCs from a point of view of NC ceramic engineering have been done.Here,innovative nanocrystal-based technologies necessary for the fabrication of NC ceramic devices with novel and gigantic electronic functions,limiting the materials to perovskite oxides,and a new perspective on the future ceramic technology are discussed.展开更多
By wiring molecules into circuits, ＂molecular electronics＂ aims at studying electronic properties of single molecules and their ensembles, on this basis exploiting their intrinsic functionalities, and eventually app...By wiring molecules into circuits, ＂molecular electronics＂ aims at studying electronic properties of single molecules and their ensembles, on this basis exploiting their intrinsic functionalities, and eventually applying them as building blocks of electronic components for future electronic devices. Herein, fabricating reliable solid-state molecular devices and developing synthetic molecules endowed with desirable electronic properties, have been two major tasks since the dawn of molecular electronics. This review focuses on recent advances and efforts regarding the main challenges in this field, highlighting fabrication of nanogap electrodes for single-molecule junctions, and self-assembled-monolayers （SAMs） for functional devices. The prospect of molecular-scale electronics is also discussed.展开更多
High performance electromechanical equipment is widely used in various fields, such as national defense, industry and so on [ 1]. In addition, the technical level of high performance electromechanical equipment is the...High performance electromechanical equipment is widely used in various fields, such as national defense, industry and so on [ 1]. In addition, the technical level of high performance electromechanical equipment is the embodiment of the national level of science and technology.展开更多
The modulation of electrical properties of MoS_2 has attracted extensive research interest because of its potential applications in electronic and optoelectronic devices.Herein,interfacial charge transfer induced elec...The modulation of electrical properties of MoS_2 has attracted extensive research interest because of its potential applications in electronic and optoelectronic devices.Herein,interfacial charge transfer induced electronic property tuning of MoS_2 are investigated by in situ ultraviolet photoelectron spectroscopy and x-ray photoelectron spectroscopy measurements.A downward band-bending of MoS_2-related electronic states along with the decreasing work function,which are induced by the electron transfer from Cs overlayers to MoS_2,is observed after the functionalization of MoS_2 with Cs,leading to n-type doping.Meanwhile,when MoS_2 is modified with 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane(F_4-TCNQ),an upward band-bending of MoS_2-related electronic states along with the increasing work function is observed at the interfaces.This is attributed to the electron depletion within MoS_2 due to the strong electron withdrawing property of F_4-TCNQ,indicating p-type doping of MoS_2.Our findings reveal that surface transfer doping is an effective approach for electronic property tuning of MoS_2 and paves the way to optimize its performance in electronic and optoelectronic devices.展开更多
Arsenic can diffuse into high-κ dielectrics during OaAs-based metal oxide semiconductor transistor process, which causes the degradation of gate dielectrics. To explore the origins of the degradation, we employ nonlo...Arsenic can diffuse into high-κ dielectrics during OaAs-based metal oxide semiconductor transistor process, which causes the degradation of gate dielectrics. To explore the origins of the degradation, we employ nonlocal B3LYP hybrid functional to study arsenic related defects in ZrO2. Via band alignments between the OaAs and ZrO2, we are able to determine the defect formation energy in the GaAs relative to the ZrO2 band gap and assess how they will affect the device performance. Arsenic at the interstitial site serves as a source of positive fixed charge while at the oxygen or zirconium substitutional site changes its charge state within the band gap of GaAs. Moreover, it is found that arsenic related defects produce conduction band offset reduction and gap states, which will increase the gate leakage current.展开更多
This work continues the studies on searching for plasma media with the inverse electron energy distribution function(EEDF)and providing recommendations for setting up subsequent experiments.The inverse EEDF is a distr...This work continues the studies on searching for plasma media with the inverse electron energy distribution function(EEDF)and providing recommendations for setting up subsequent experiments.The inverse EEDF is a distribution function that increases with an increase in energy at zero electron energy.The inverse EEDF plays a central role in the problem of negative conductivity.Based on the previously obtained criterion for the formation of an inverse EEDF in a spatially inhomogeneous plasma,a heuristic method is proposed that allows one to avoid resource-intensive calculations for spatially two-dimensional(2D)kinetic modeling on a large array of different glow discharges.It is shown that the conditions for EEDF inversion can be realized in two-chamber discharge structures due to violating the known Boltzmann distribution for electron density.The theoretical conclusions are validated by numerical modeling of lowpressure two-chamber inductively-coupled plasma(ICP)discharges in the COMSOL Multiphysics environment.As a result,areas of conditions with inverse EEDF were found for subsequent detailed kinetic analysis and experimental studies.展开更多
In general,as the radio frequency(RF)power increases in a capacitively coupled plasma(CCP),the power transfer efficiency decreases because the resistance of the CCP decreases.In this work,a parallel resonance circuit ...In general,as the radio frequency(RF)power increases in a capacitively coupled plasma(CCP),the power transfer efficiency decreases because the resistance of the CCP decreases.In this work,a parallel resonance circuit is applied to improve the power transfer efficiency at high RF power,and the effect of the parallel resonance on the electron energy distribution function(EEDF)is investigated in a 60 MHz CCP.The CCP consists of a power feed line,the electrodes,and plasma.The reactance of the CCP is positive at 60 MHz and acts like an inductive load.A vacuum variable capacitor(VVC)is connected in parallel with the inductive load,and then the parallel resonance between the VVC and the inductive load can be achieved.As the capacitance of the VVC approaches the parallel resonance condition,the equivalent resistance of the parallel circuit is considerably larger than that without the VVC,and the current flowing through the matching network is greatly reduced.Therefore,the power transfer efficiency of the discharge is improved from 76%,70%,and 68%to 81%,77%,and 76%at RF powers of 100 W,150 W,and 200 W,respectively.At parallel resonance conditions,the electron heating in bulk plasma is enhanced,which cannot be achieved without the VVC even at the higher RF powers.This enhancement of electron heating results in the evolution of the shape of the EEDF from a biMaxwellian distribution to a distribution with the smaller temperature difference between high-energy electrons and low-energy electrons.Due to the parallel resonance effect,the electron density increases by approximately 4%,18%,and 21%at RF powers of 100 W,150 W,and 200 W,respectively.展开更多
Buagafuran is a novel drug candidate derived from natural product.Its absolute configuration has been confirmed by electronic circular dichroism combined with modern quantum-chemical calculation using time-dependent d...Buagafuran is a novel drug candidate derived from natural product.Its absolute configuration has been confirmed by electronic circular dichroism combined with modern quantum-chemical calculation using time-dependent density functional theory.The predicted UV absorbance peak is underestimated by several nanometers compared with the experimental data.The applicability of empirical rule for the C=C-C-O system in Buagafuran has also been discussed.Our results show that electronic circular dichroism could be a useful tool for the absolute configuration assignment of chiral drugs,especially for the oily or semisolid substances,whose crystal structures are impossible to obtain.展开更多
Density functional theory（DFT） calculations are performed to investigate the reactivity of Th atom toward ethane C–C bond activation.A comprehensive description of the reaction mechanisms leading to two different r...Density functional theory（DFT） calculations are performed to investigate the reactivity of Th atom toward ethane C–C bond activation.A comprehensive description of the reaction mechanisms leading to two different reaction products is presented.We report a complete exploration of the potential energy surfaces by taking into consideration different spin states.In addition,the intermediate and transition states along the reaction paths are characterized.Total,partial,and overlap population density of state diagrams and analyses are also presented.Furthermore,the natures of the chemical bonding of intermediate and transition states are studied by using topological method combined with electron localization function（ELF） and Mayer bond order.Infrared spectrum（IR） is obtained and further discussed based on the optimized geometries.展开更多
We obtained the reaction mechanism of cerium with oxygen by means of density functional theory (DFT) under the explosive or detonation situation. The energy level order of cerium was calculated and the potential energ...We obtained the reaction mechanism of cerium with oxygen by means of density functional theory (DFT) under the explosive or detonation situation. The energy level order of cerium was calculated and the potential energy profile was plotted. The properties of the bonds of all special structures in the reaction path were analyzed using the method of the electron localization function (ELF). The results indicate that the final reaction pathway can be expressed as Ce+O2→ FC→TS→IM→O-Ce-O, and the formation of Ce2O3 has not been found. In addition, the ELF diagram of the final product CeO2 shows that Ce bonds with both O atoms and the bond angles increase significantly.展开更多
Fracture toughness determines materials＇ resistance to fracture, which is measured often using impact or bending tests. However, it is difficult to evaluate fracture toughness of coatings and small samples.In this ar...Fracture toughness determines materials＇ resistance to fracture, which is measured often using impact or bending tests. However, it is difficult to evaluate fracture toughness of coatings and small samples.In this article, using white irons as sample materials, we explore a possible approach of using electron work function（EWF） as an indicator in evaluating fracture toughness of hard metallic materials. This parameter is promising for being utilized to analyze toughness of protective coatings and small objects as well as bulk materials. Through comparison with results obtained from impact tests and elastic modulus measurement, effectiveness of this EWF approach is demonstrated.展开更多
In the present paper, we shall rigorously re-establish the result of the single-particle function of a quantum dot system at finite temperature. Unlike the proof given in our previous work （Phys. Rev. B 74 195414 （2...In the present paper, we shall rigorously re-establish the result of the single-particle function of a quantum dot system at finite temperature. Unlike the proof given in our previous work （Phys. Rev. B 74 195414 （2006））, we take a different approach, which does not exploit the explicit expression of the Gibbs distribution function. Instead, we only assume that the statistical distribution function of the quantum dot system is thermodynamically stable. As a result, we are able to show clearly that the electronic structure in the quantum dot system is completely determined by its thermodynamic stability. Furthermore, the weaker requirements on the statistical distribution function also make it possible to apply the same method to the quantum dot systems in non-equilibrium states.展开更多
B4C, SiC and C, Cu functionally graded-materials (FGMs) have been developed by plasma spraying and hot pressing. Their high-heat flux properties have been investigated by high energy laser and electron beam for the si...B4C, SiC and C, Cu functionally graded-materials (FGMs) have been developed by plasma spraying and hot pressing. Their high-heat flux properties have been investigated by high energy laser and electron beam for the simulation of plasma disruption process of the future fusion reactors, And a study on eroded products of B4C/Cu FGM under transient thermal load of electron beam was performed. In the experiment, SEM and EDS analysis indicated that B4C and SiC were decomposed, carbon was preferentially evaporated under high thermal load, and a part of Si and Cu were melted, in addition, the splash of melted metal and the particle emission of brittle destruction were also found. Different erosive behaviors of carbon-based materials (CBMs) caused by laser and electron beam were also discussed.展开更多
The electron energy distribution function （EEDF） for a magnetically filtered dusty plasma is studied in a dusty double plasma device where the electron energy can be varied from 0.15 eV to ～ 2.8 eV and plasma densi...The electron energy distribution function （EEDF） for a magnetically filtered dusty plasma is studied in a dusty double plasma device where the electron energy can be varied from 0.15 eV to ～ 2.8 eV and plasma density from 10 6 cm-3 to 10 9cm-3 . The characteristics of EEDF for these ranges of plasma parameters are investigated in a pristine plasma as well as in a dusty plasma. The results show that in the presence of dust, there is a drastic modification in EEDF patterns in a plasma with higher electron temperature and density than those in a low temperature and low density plasma produced by the magnetic filter.展开更多
A conservative transport operator in space (v//,r) and moment equations are used to describe the combined effects of a stochastic magnetic field and a radial ambipolar electric field on the electrons. The transport o...A conservative transport operator in space (v//,r) and moment equations are used to describe the combined effects of a stochastic magnetic field and a radial ambipolar electric field on the electrons. The transport operator is coupled with Fokker-planck and Ohmic heating terms to compute the electron distribution function. A physical picture exhibits the possible importance of the turbulent magnetic field on the suprathermal electrons, which may be concerned with plasma confinement.展开更多
Electronic properties, such as HOMO and LUMO energies, band gaps, ionization potential （IP） and electron affinity （EA） of 2,7- and 3,6-1inked carbazole trimers, two conjugated oligomcrs with different linkages of ...Electronic properties, such as HOMO and LUMO energies, band gaps, ionization potential （IP） and electron affinity （EA） of 2,7- and 3,6-1inked carbazole trimers, two conjugated oligomcrs with different linkages of carbazole, were studicd by the density functional theory with Becke-Lee-Young-Parr composite exchange correlation functional （B3LYP）. The absorption spectra of these compounds were also investigated by time-dependent density functional theory （TD-DFT） with 6-3 IG＊ basis set. The calculated results indicated that the HOMO and LUMO of the 2,7- and 3,6-1inked carbazole trimers are both slightly destabilized on going from methyl substitution to sec-butyl substitution. Both IP and EA exhibit their good hole-transporting but poor electronaccepting ability. The presence of alkyl groups on the nitrogen atoms does not affect the intra-chain electronic delocalization along the molecular frame. Thus no significant effect on the band gap and absorption spectra of compounds has been found.展开更多
We investigate the time-modulated electronic and spin transport properties through two T-shaped three-quantum-dot molecules embedded in an Aharonov-Bohm（A-B） interferometer. By using the Keldysh non-equilibrium Gree...We investigate the time-modulated electronic and spin transport properties through two T-shaped three-quantum-dot molecules embedded in an Aharonov-Bohm（A-B） interferometer. By using the Keldysh non-equilibrium Green＇s function technique, the photon-assisted spin-dependent average current is analyzed. The T-shaped three-quantum-dot molecule A-B interferometer exhibits excellent controllability in the average current resonance spectra by adjusting the interdot coupling strength, Rashba spin-orbit coupling strength, magnetic flux, and amplitude of the time-dependent external field.Efficient spin filtering and multiple electron-photon pump functions are exploited in the multi-quantum-dot molecule A-B interferometer by a time-modulated external field.展开更多
Cyanocobalamin （CNCbl） is a paradigm system for the study of excited electronic states and biological cofactors including the B12 vitamers, The photophysics of CNCbl has been thoroughly investigated using both ultra...Cyanocobalamin （CNCbl） is a paradigm system for the study of excited electronic states and biological cofactors including the B12 vitamers, The photophysics of CNCbl has been thoroughly investigated using both ultrafast spectroscopy and time dependent density functional theory （TD-DFT）. Here we review the spectroscopic and theoretical investigations of CNCbl with emphasis on the nature of S1, the lowest excited electronic state, and extend the spectroscopic measurements to include the ultraviolet region of the spectrum. Ultrafast transient absorption measurements in the visible αβ band region and in the mid- infrared led to assignment of the S1 state to a ligand-to-metal charge transfer （LMCT） with lengthened axial bonds and a ~3 kcal/mol harrier for internal conversion to the ground state. The present measurements encompassing the y band region of the spectrum provide further support for the assignment of the S1 state. The experiments are in good agreement with the results of TD-DFT calculations which confirm the expected lengthening of the axial bonds in S1 and account for the observed barrier for internal conversion back to the ground state,展开更多
The first-principles calculations have been performed to determine the effects of Te doping to the structural, electronic, and optical properties of Ga As NWs. The calculated formation energies show that the single Te...The first-principles calculations have been performed to determine the effects of Te doping to the structural, electronic, and optical properties of Ga As NWs. The calculated formation energies show that the single Te energetically prefers to substitute the core Ga（Ef = 0.4111 eV） under As-rich conditions of Ga As nanowires, while on surface, the single Te tends to substitute the surface As site. With increasing the Te concentration, the favorable substitution sites are 2Te–Ga–A and 3Te–Ga–D. Thus, the stability of the structure of the electronic structure and optical properties are discussed.展开更多
基金Project supported by the financial support from the National Key R&D Program of China(Grant No.2021YFB3201100)the National Natural Science Foundation of China(Grant No.52172128)the Top Young Talents Programme of Xi’an Jiaotong University.
文摘The stable sub-angstrom resolution of the aberration-corrected scanning transmission electron microscope(ACSTEM)makes it an advanced and practical characterization technique for all materials.Owing to the prosperous advancement in computational technology,specialized software and programs have emerged as potent facilitators across the entirety of electron microscopy characterization process.Utilizing advanced image processing algorithms promotes the rectification of image distortions,concurrently elevating the overall image quality to superior standards.Extracting high-resolution,pixel-level discrete information and converting it into atomic-scale,followed by performing statistical calculations on the physical matters of interest through quantitative analysis,represent an effective strategy to maximize the value of electron microscope images.The efficacious utilization of quantitative analysis of electron microscope images has become a progressively prominent consideration for materials scientists and electron microscopy researchers.This article offers a concise overview of the pivotal procedures in quantitative analysis and summarizes the computational methodologies involved from three perspectives:contrast,lattice and strain,as well as atomic displacements and polarization.It further elaborates on practical applications of these methods in electronic functional materials,notably in piezoelectrics/ferroelectrics and thermoelectrics.It emphasizes the indispensable role of quantitative analysis in fundamental theoretical research,elucidating the structure–property correlations in high-performance systems,and guiding synthesis strategies.
文摘There has been a great progress in the synthesis of a variety of inorganic colloidal nanocrystals(NCs)with highly controlled size and shape in the last decade.This achievement has promoted comprehensive researches on the fabrication and engineering of NC devices with novel structure and function with the aim of utilizing them in a wide area of applications,including electronics and optoelectronics,by using various NC assembling and patterning methods.However,colloidal NCs having been extensively investigated so far are mostly metals,semiconductors and magnetic materials,and only limited investigations on oxide NCs from a point of view of NC ceramic engineering have been done.Here,innovative nanocrystal-based technologies necessary for the fabrication of NC ceramic devices with novel and gigantic electronic functions,limiting the materials to perovskite oxides,and a new perspective on the future ceramic technology are discussed.
基金support from the National Natural Science Foundation of China (No. 51673114)Shanghai Science and Technology Committee (No. 17ZR1447300)Basic Research Development Programme (No. 2017YFA0207500)
文摘By wiring molecules into circuits, ＂molecular electronics＂ aims at studying electronic properties of single molecules and their ensembles, on this basis exploiting their intrinsic functionalities, and eventually applying them as building blocks of electronic components for future electronic devices. Herein, fabricating reliable solid-state molecular devices and developing synthetic molecules endowed with desirable electronic properties, have been two major tasks since the dawn of molecular electronics. This review focuses on recent advances and efforts regarding the main challenges in this field, highlighting fabrication of nanogap electrodes for single-molecule junctions, and self-assembled-monolayers （SAMs） for functional devices. The prospect of molecular-scale electronics is also discussed.
文摘High performance electromechanical equipment is widely used in various fields, such as national defense, industry and so on [ 1]. In addition, the technical level of high performance electromechanical equipment is the embodiment of the national level of science and technology.
基金Supported by the National Natural Science Foundation of China (Grant No.22002031)the Natural Science Foundation of Zhejiang Province (Grant No.LY18F010019)the Innovation Project in Hangzhou for Returned Scholar。
文摘The modulation of electrical properties of MoS_2 has attracted extensive research interest because of its potential applications in electronic and optoelectronic devices.Herein,interfacial charge transfer induced electronic property tuning of MoS_2 are investigated by in situ ultraviolet photoelectron spectroscopy and x-ray photoelectron spectroscopy measurements.A downward band-bending of MoS_2-related electronic states along with the decreasing work function,which are induced by the electron transfer from Cs overlayers to MoS_2,is observed after the functionalization of MoS_2 with Cs,leading to n-type doping.Meanwhile,when MoS_2 is modified with 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane(F_4-TCNQ),an upward band-bending of MoS_2-related electronic states along with the increasing work function is observed at the interfaces.This is attributed to the electron depletion within MoS_2 due to the strong electron withdrawing property of F_4-TCNQ,indicating p-type doping of MoS_2.Our findings reveal that surface transfer doping is an effective approach for electronic property tuning of MoS_2 and paves the way to optimize its performance in electronic and optoelectronic devices.
基金Supported by the Key Project of Education Department of China under Grant No 211035the Science Foundation from Education Department of Liaoning Province under Grant No L2014445
文摘Arsenic can diffuse into high-κ dielectrics during OaAs-based metal oxide semiconductor transistor process, which causes the degradation of gate dielectrics. To explore the origins of the degradation, we employ nonlocal B3LYP hybrid functional to study arsenic related defects in ZrO2. Via band alignments between the OaAs and ZrO2, we are able to determine the defect formation energy in the GaAs relative to the ZrO2 band gap and assess how they will affect the device performance. Arsenic at the interstitial site serves as a source of positive fixed charge while at the oxygen or zirconium substitutional site changes its charge state within the band gap of GaAs. Moreover, it is found that arsenic related defects produce conduction band offset reduction and gap states, which will increase the gate leakage current.
基金supported by the National Key R&D Program of China(No.2022YFE0204100)National Natural Science Foundation of China(Nos.12205067 and 12375199)the Fundamental Research Funds for the Central University(No.HIT.D?J.2023178)。
文摘This work continues the studies on searching for plasma media with the inverse electron energy distribution function(EEDF)and providing recommendations for setting up subsequent experiments.The inverse EEDF is a distribution function that increases with an increase in energy at zero electron energy.The inverse EEDF plays a central role in the problem of negative conductivity.Based on the previously obtained criterion for the formation of an inverse EEDF in a spatially inhomogeneous plasma,a heuristic method is proposed that allows one to avoid resource-intensive calculations for spatially two-dimensional(2D)kinetic modeling on a large array of different glow discharges.It is shown that the conditions for EEDF inversion can be realized in two-chamber discharge structures due to violating the known Boltzmann distribution for electron density.The theoretical conclusions are validated by numerical modeling of lowpressure two-chamber inductively-coupled plasma(ICP)discharges in the COMSOL Multiphysics environment.As a result,areas of conditions with inverse EEDF were found for subsequent detailed kinetic analysis and experimental studies.
基金supported by the National Research Foundation of Korea(Nos.NRF-2019M1A7A1A03087579 and NRF-2021R1I1A1A01050312)the Ministry of Trade,Industry&Energy(Nos.20011226 and 20009415)。
文摘In general,as the radio frequency(RF)power increases in a capacitively coupled plasma(CCP),the power transfer efficiency decreases because the resistance of the CCP decreases.In this work,a parallel resonance circuit is applied to improve the power transfer efficiency at high RF power,and the effect of the parallel resonance on the electron energy distribution function(EEDF)is investigated in a 60 MHz CCP.The CCP consists of a power feed line,the electrodes,and plasma.The reactance of the CCP is positive at 60 MHz and acts like an inductive load.A vacuum variable capacitor(VVC)is connected in parallel with the inductive load,and then the parallel resonance between the VVC and the inductive load can be achieved.As the capacitance of the VVC approaches the parallel resonance condition,the equivalent resistance of the parallel circuit is considerably larger than that without the VVC,and the current flowing through the matching network is greatly reduced.Therefore,the power transfer efficiency of the discharge is improved from 76%,70%,and 68%to 81%,77%,and 76%at RF powers of 100 W,150 W,and 200 W,respectively.At parallel resonance conditions,the electron heating in bulk plasma is enhanced,which cannot be achieved without the VVC even at the higher RF powers.This enhancement of electron heating results in the evolution of the shape of the EEDF from a biMaxwellian distribution to a distribution with the smaller temperature difference between high-energy electrons and low-energy electrons.Due to the parallel resonance effect,the electron density increases by approximately 4%,18%,and 21%at RF powers of 100 W,150 W,and 200 W,respectively.
基金supported by the Fundamental Research Funds for the Central Institutes(No.2012ZD03)
文摘Buagafuran is a novel drug candidate derived from natural product.Its absolute configuration has been confirmed by electronic circular dichroism combined with modern quantum-chemical calculation using time-dependent density functional theory.The predicted UV absorbance peak is underestimated by several nanometers compared with the experimental data.The applicability of empirical rule for the C=C-C-O system in Buagafuran has also been discussed.Our results show that electronic circular dichroism could be a useful tool for the absolute configuration assignment of chiral drugs,especially for the oily or semisolid substances,whose crystal structures are impossible to obtain.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.21371160,21401173,and 11364023)
文摘Density functional theory（DFT） calculations are performed to investigate the reactivity of Th atom toward ethane C–C bond activation.A comprehensive description of the reaction mechanisms leading to two different reaction products is presented.We report a complete exploration of the potential energy surfaces by taking into consideration different spin states.In addition,the intermediate and transition states along the reaction paths are characterized.Total,partial,and overlap population density of state diagrams and analyses are also presented.Furthermore,the natures of the chemical bonding of intermediate and transition states are studied by using topological method combined with electron localization function（ELF） and Mayer bond order.Infrared spectrum（IR） is obtained and further discussed based on the optimized geometries.
文摘We obtained the reaction mechanism of cerium with oxygen by means of density functional theory (DFT) under the explosive or detonation situation. The energy level order of cerium was calculated and the potential energy profile was plotted. The properties of the bonds of all special structures in the reaction path were analyzed using the method of the electron localization function (ELF). The results indicate that the final reaction pathway can be expressed as Ce+O2→ FC→TS→IM→O-Ce-O, and the formation of Ce2O3 has not been found. In addition, the ELF diagram of the final product CeO2 shows that Ce bonds with both O atoms and the bond angles increase significantly.
基金financial support from the Natural Science and Engineering Research Council of CanadaCamber Technology Corporation+3 种基金Suncor Energy Inc.Shell Canada Ltd.Magna International Inc.Volant Products Inc.
文摘Fracture toughness determines materials＇ resistance to fracture, which is measured often using impact or bending tests. However, it is difficult to evaluate fracture toughness of coatings and small samples.In this article, using white irons as sample materials, we explore a possible approach of using electron work function（EWF） as an indicator in evaluating fracture toughness of hard metallic materials. This parameter is promising for being utilized to analyze toughness of protective coatings and small objects as well as bulk materials. Through comparison with results obtained from impact tests and elastic modulus measurement, effectiveness of this EWF approach is demonstrated.
基金Project supported by the National Science Foundation of China (Grant Nos. 10874003 and 11074004)the National Basic Research Program of China (Grant No. 2009CB939901)
文摘In the present paper, we shall rigorously re-establish the result of the single-particle function of a quantum dot system at finite temperature. Unlike the proof given in our previous work （Phys. Rev. B 74 195414 （2006））, we take a different approach, which does not exploit the explicit expression of the Gibbs distribution function. Instead, we only assume that the statistical distribution function of the quantum dot system is thermodynamically stable. As a result, we are able to show clearly that the electronic structure in the quantum dot system is completely determined by its thermodynamic stability. Furthermore, the weaker requirements on the statistical distribution function also make it possible to apply the same method to the quantum dot systems in non-equilibrium states.
文摘B4C, SiC and C, Cu functionally graded-materials (FGMs) have been developed by plasma spraying and hot pressing. Their high-heat flux properties have been investigated by high energy laser and electron beam for the simulation of plasma disruption process of the future fusion reactors, And a study on eroded products of B4C/Cu FGM under transient thermal load of electron beam was performed. In the experiment, SEM and EDS analysis indicated that B4C and SiC were decomposed, carbon was preferentially evaporated under high thermal load, and a part of Si and Cu were melted, in addition, the splash of melted metal and the particle emission of brittle destruction were also found. Different erosive behaviors of carbon-based materials (CBMs) caused by laser and electron beam were also discussed.
文摘The electron energy distribution function （EEDF） for a magnetically filtered dusty plasma is studied in a dusty double plasma device where the electron energy can be varied from 0.15 eV to ～ 2.8 eV and plasma density from 10 6 cm-3 to 10 9cm-3 . The characteristics of EEDF for these ranges of plasma parameters are investigated in a pristine plasma as well as in a dusty plasma. The results show that in the presence of dust, there is a drastic modification in EEDF patterns in a plasma with higher electron temperature and density than those in a low temperature and low density plasma produced by the magnetic filter.
文摘A conservative transport operator in space (v//,r) and moment equations are used to describe the combined effects of a stochastic magnetic field and a radial ambipolar electric field on the electrons. The transport operator is coupled with Fokker-planck and Ohmic heating terms to compute the electron distribution function. A physical picture exhibits the possible importance of the turbulent magnetic field on the suprathermal electrons, which may be concerned with plasma confinement.
基金The project was supported by the Scientific Research Fund of Hunan Provincial Education Department (No. 05A002)the Prominent Mid-youth Science and Technology Foundation of Hunan Province (No. 04JJ1010)
文摘Electronic properties, such as HOMO and LUMO energies, band gaps, ionization potential （IP） and electron affinity （EA） of 2,7- and 3,6-1inked carbazole trimers, two conjugated oligomcrs with different linkages of carbazole, were studicd by the density functional theory with Becke-Lee-Young-Parr composite exchange correlation functional （B3LYP）. The absorption spectra of these compounds were also investigated by time-dependent density functional theory （TD-DFT） with 6-3 IG＊ basis set. The calculated results indicated that the HOMO and LUMO of the 2,7- and 3,6-1inked carbazole trimers are both slightly destabilized on going from methyl substitution to sec-butyl substitution. Both IP and EA exhibit their good hole-transporting but poor electronaccepting ability. The presence of alkyl groups on the nitrogen atoms does not affect the intra-chain electronic delocalization along the molecular frame. Thus no significant effect on the band gap and absorption spectra of compounds has been found.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11447132 and 11504042)the Natural Science Foundation of Heilongjiang,China(Grant No.A201405)+2 种基金111 Project to Harbin Engineering University,China(Grant No.B13015)Chongqing Science and Technology Commission Project,China(Grant Nos.cstc2014jcyj A00032 and cstc2016jcyj A1158)Scientific Research Project for Advanced Talents of Yangtze Normal University,China(Grant No.2017KYQD09)
文摘We investigate the time-modulated electronic and spin transport properties through two T-shaped three-quantum-dot molecules embedded in an Aharonov-Bohm（A-B） interferometer. By using the Keldysh non-equilibrium Green＇s function technique, the photon-assisted spin-dependent average current is analyzed. The T-shaped three-quantum-dot molecule A-B interferometer exhibits excellent controllability in the average current resonance spectra by adjusting the interdot coupling strength, Rashba spin-orbit coupling strength, magnetic flux, and amplitude of the time-dependent external field.Efficient spin filtering and multiple electron-photon pump functions are exploited in the multi-quantum-dot molecule A-B interferometer by a time-modulated external field.
文摘Cyanocobalamin （CNCbl） is a paradigm system for the study of excited electronic states and biological cofactors including the B12 vitamers, The photophysics of CNCbl has been thoroughly investigated using both ultrafast spectroscopy and time dependent density functional theory （TD-DFT）. Here we review the spectroscopic and theoretical investigations of CNCbl with emphasis on the nature of S1, the lowest excited electronic state, and extend the spectroscopic measurements to include the ultraviolet region of the spectrum. Ultrafast transient absorption measurements in the visible αβ band region and in the mid- infrared led to assignment of the S1 state to a ligand-to-metal charge transfer （LMCT） with lengthened axial bonds and a ~3 kcal/mol harrier for internal conversion to the ground state. The present measurements encompassing the y band region of the spectrum provide further support for the assignment of the S1 state. The experiments are in good agreement with the results of TD-DFT calculations which confirm the expected lengthening of the axial bonds in S1 and account for the observed barrier for internal conversion back to the ground state,
基金supported by the Open Fund of State Key Laboratory of Information Photonics and Optical Communications(Beijing University of Posts and Telecommunications,China,No.2012LF1003)the Research Foundation of Education Bureau of Sichuan Province(No.16ZA0316)
文摘The first-principles calculations have been performed to determine the effects of Te doping to the structural, electronic, and optical properties of Ga As NWs. The calculated formation energies show that the single Te energetically prefers to substitute the core Ga（Ef = 0.4111 eV） under As-rich conditions of Ga As nanowires, while on surface, the single Te tends to substitute the surface As site. With increasing the Te concentration, the favorable substitution sites are 2Te–Ga–A and 3Te–Ga–D. Thus, the stability of the structure of the electronic structure and optical properties are discussed.
