First-principle calculations,especially by the density functio nal theory(DFT),is used to study the structure and properties of oxygen/metal interfaces.Adsorption of oxygen molecules or atoms on metal surfaces plays a...First-principle calculations,especially by the density functio nal theory(DFT),is used to study the structure and properties of oxygen/metal interfaces.Adsorption of oxygen molecules or atoms on metal surfaces plays a key role in surface science and technology.This review is dedicated to the adsorption of oxygen molecules or atoms on metal surfaces and diffusion behavior from first-principle investigation.We hope that this review can provide some useful contributions to understa nd the study of adsorption properties and diffusion behavior on a metal surface at an atomic-scale,especially for those interested in catalytic oxidation and application of corrosion.展开更多
The influence of electric field on the photodetachment of H- near a metal surface is investigated based on the closed-orbit theory. It is found that the photodetachment of H- near a metal surface is not only related t...The influence of electric field on the photodetachment of H- near a metal surface is investigated based on the closed-orbit theory. It is found that the photodetachment of H- near a metal surface is not only related to the electric field strength but also to the electric field direction. If the electric field is along the ＋z axis, it can strengthen the oscillation in the photodetachment cross section. However, if the electric field is along the -z axis, since the direction of electric field force is opposite to that of static-image force caused by the metal surface, the situation becomes much more complicated. When the electric field is very weak, its influence can be neglected. The photodetachment cross section is nearly the same as that when a single metal surface exists. When the electric field strength is strong enough, the electric field force is able to counteract the metallic attraction, therefore no closed orbit is formed. If the electric field continues to increase until its influence becomes dominant, the photodetachment cross section approaches the case of the photodetachment of H^- in an electric field. Our results may be useful for guiding future experimental studies on the photodetachment of negative ions near surfaces.展开更多
Based on the closed-orbit theory, the magnetic field effect in the photodetachment of negative ion in the electric field near a metal surface is studied for the first time. The results show that the magnetic field can...Based on the closed-orbit theory, the magnetic field effect in the photodetachment of negative ion in the electric field near a metal surface is studied for the first time. The results show that the magnetic field can produce a significant effect on the photodetachment of negative ion near a metal surface. Besides the closed orbits previously found by Duet al. for the H in the electric field near a metal surface （J. Phys. B 43 035002 （2010））, some additional closed orbits are produced due to the effect of magnetic field. For a given ion surface distance and an electric field strength, the cross section depends sensitively on the magnetic field strength. As the magnetic field strength is very small, its influence can be neglected. With the increase of the magnetic field strength, the number of the closed orbits increases greatly and the oscillation in the cross section becomes much more complex. Therefore we can control the photodetachment cross section of the negative ion by changing the magnetic field strength. We hope that our results may guide future experimental studies for the photodetachment process of negative ion in the presence of external fields and surfaces.展开更多
Based on closed-orbit theory, the photodetachment of H- in a gradient electric field near a metal surface is studied. It is demonstrated that the gradient electric field has a significant influence on the photodetachm...Based on closed-orbit theory, the photodetachment of H- in a gradient electric field near a metal surface is studied. It is demonstrated that the gradient electric field has a significant influence on the photodetachment of negative ions near a metal surface. With the increase of the gradient of the electric field, the oscillation in the photodetachment cross section becomes strengthened. Besides, in contrast to the photodetachment of H- near a metal surface in a uniform electric field, the oscillating amplitude and the oscillating region in the cross section of a gradient electric field also become enlarged. Therefore, we can use the gradient electric field to control the photodetachment of negative ions near a metal surface. We hope that our results will be useful for understanding the photodetachment of negative ions in the vicinity of surfaces, cavities, and ion traps.展开更多
We predict ultrafast modulation of the pure molten metal surface stress fields under the irradiation of the single femtosecond laser pulse through the two-temperature model molecular-dynamics simulations. High-resolut...We predict ultrafast modulation of the pure molten metal surface stress fields under the irradiation of the single femtosecond laser pulse through the two-temperature model molecular-dynamics simulations. High-resolution and precision calculations are used to resolve the ultrafast laser-induced anisotropic relaxations of the pressure components on the time-scale comparable to the intrinsic liquid density relaxation time. The magnitudes of the dynamic surface tensions are found being modulated sharply within picoseconds after the irradiation, due to the development of the nanometer scale non-hydrostatic regime behind the exterior atomic layer of the liquid surfaces.The reported novel regulation mechanism of the liquid surface stress field and the dynamic surface tension hints at levitating the manipulation of liquid surfaces, such as ultrafast steering the surface directional transport and patterning.展开更多
Using closed orbit theory, we give a clear physical picture description of the Rydberg hydrogen atom near a metal surface and calculate the Fourier transformed recurrence spectra of this system at different scaled ene...Using closed orbit theory, we give a clear physical picture description of the Rydberg hydrogen atom near a metal surface and calculate the Fourier transformed recurrence spectra of this system at different scaled energies below ionization threshold. The results show that with the increase of the scaled energy, the number of the closed orbit increases greatly. Some of the orbits are created by the bifurcation of the perpendicular orbit. This case is quite similar to the Rydberg atom in an electric field. When the scaled energy increases furthermore, chaotic orbits appear. This study provides a different perspective on the dynamical behavior of the Rydberg atom near a metal surface.展开更多
For Li^＋ and Na^＋ ions scattered from high work function metal surfaces, efficient neutralization is observed, and it cannot be explained by the conventional free electron model. In order to explain these experiment...For Li^＋ and Na^＋ ions scattered from high work function metal surfaces, efficient neutralization is observed, and it cannot be explained by the conventional free electron model. In order to explain these experimental data, we investigate the velocity-dependent neutral fraction with the modified Brako–Newns（BN） model. The calculated results are in agreement with the experimental data. We find that the parallel velocity effect plays an important role in neutralizing the Li^＋ and Na^＋ ions for large angle scattering. The nonmonotonic velocity behavior of neutral fraction is strongly related to the distance-dependent coupling strength between the atomic level and metal states.展开更多
In this paper, it is shown that the laser radiation intensity required for complete ionization of vapors produced on an irradiated metal surface can be reduced by more than an order of magnitude through using pulsed l...In this paper, it is shown that the laser radiation intensity required for complete ionization of vapors produced on an irradiated metal surface can be reduced by more than an order of magnitude through using pulsed laser radiation in combination with microwave radiation.展开更多
Multielectron to theoretical treatments atoms near a metal surface are essentially more complicated than hydrogen atom with regard By using the semicalssical dosed orbit theory generalized to the multielecton atoms, w...Multielectron to theoretical treatments atoms near a metal surface are essentially more complicated than hydrogen atom with regard By using the semicalssical dosed orbit theory generalized to the multielecton atoms, we study the dynamical properties of the Rydberg lithium atom near a metal surface. The photoabsorption spectra and recurrence spectra of this system have also been calculated. Considering the effect of the ionic core potential of the Rydberg lithium atom, the number of the closed orbits increases, which leads to more peaks in the recurrence spectra than the case of hydrogen atom near a metal surface. This result shows that the core-scattered effects play an important role in nonhydrogenic atoms. This study is a new application of the closed-orbit theory and is of potential experimental interest.展开更多
Molecular structures of adsorbed waters at metal surfaces are essential to understanding the widespread processes ranging from ice nucleation,to water involved catalytic surface reactions,to many phenomena of biologic...Molecular structures of adsorbed waters at metal surfaces are essential to understanding the widespread processes ranging from ice nucleation,to water involved catalytic surface reactions,to many phenomena of biological and astrochemical importance.Instead of providing a comprehensive literature survey,we focus in this review on detailed structural information,such as water orientations and occupation sites,of intact waters at low temperatures and ultrahigh vacuum conditions investigated by various surface techniques.Despite progresses made in direct imaging the surface waters at high resolutions,as exemplified in a close-packed（e.g.Pd（111）） and an open metal surfaces（e.g.Cu（110）） supported waters,structural mysteries remain at diverse metal surfaces.We highlight experimental challenges and discuss structural mysteries in elucidating surface water structures at molecular levels.展开更多
The reflection of X-band microwaves （8-12 GHz） from a metallic aluminum （A1） surface with groove grating corrugations was investigated experimentally. It was shown that the reflection of p-polarization is much les...The reflection of X-band microwaves （8-12 GHz） from a metallic aluminum （A1） surface with groove grating corrugations was investigated experimentally. It was shown that the reflection of p-polarization is much less than the microwave reflected from the corresponding area of an unruled Al surface, with selective wavelength. The experimental results demonstrated that the anomalous microwave reflection is strongly associated with the excitation of spoof surface plasmons at the Al air interface by the surface grating coupler. This near-total absence of reflected microwaves is similar to the famous Wood＇s anomaly in the optical regime and is of fundamental importance to the applications of spoof surface plasmons in the microwave regime.展开更多
The dynamics of the scattering processes of diatomic molecules from metal surfaces has been studied with different theoretical approaches. Modified LEPS (London-Eyring-Polanyi-Sato) potential surfaces for several diat...The dynamics of the scattering processes of diatomic molecules from metal surfaces has been studied with different theoretical approaches. Modified LEPS (London-Eyring-Polanyi-Sato) potential surfaces for several diatomie molecule-surface systems have been constructed and examined for the dynamic study. The surfaces are treated as rigid but corrugated. The potential parameters are adjusted to produce reliable potential hypersurfaces. Molecular dissociation, diffraction, adsorption and consequent desorption in the scattering processes have been observed through quasiclassieal trajectory calculations. The significance of the effective corrugation of the potential surfaces has been evaluated in calculating the dissociation and adsorption probabilities. Vibration-rotation-translation energy transfer in the inelastic scattering is investigated to understand the mechanism of selective adsorptions mediated through vibrational or rotational degrees of freedom. We have carried out quantum mechanical calculations to obtain the rotational and vibrational transition probabilities. Relative importance of rotational and vibrational transitions for each adsorbed state with respect to incidence energy has been carefully examined to determine the dominant factor which causes the adsorbed state. The results show that vibration mediation is an essential factor to the selective adsorption especially in the ease of higher incidence energies.展开更多
Heterogeneous catalysis at the metal surface generally involves the transport of molecules through the interfacial water layer to access the surface,which is a rate-determining step at the nanoscale.In this study,taki...Heterogeneous catalysis at the metal surface generally involves the transport of molecules through the interfacial water layer to access the surface,which is a rate-determining step at the nanoscale.In this study,taking the oxygen reduction reaction on a metal electrode in aqueous solution as an example,using accurate molecular dynamic simulations,we propose a novel long-range regulation strategy in which midinfrared stimulation(MIRS)with a frequency of approximately 1,000 cm^(-1)is applied to nonthermally induce the structural transition of interfacial water from an ordered to disordered state,facilitating the access of oxygen molecules to metal surfaces at room temperature and increasing the oxygen reduction activity 50-fold.Impressively,the theoretical prediction is confirmed by the experimental observation of a significant discharge voltage increase in zinc-air batteries under MIRS.This MIRS approach can be seamlessly integrated into existing strategies,offering a new approach for accelerating heterogeneous reactions and gas sensing within the interfacial water system.展开更多
This study investigates the application of Learnable Memory Vision Transformers(LMViT)for detecting metal surface flaws,comparing their performance with traditional CNNs,specifically ResNet18 and ResNet50,as well as o...This study investigates the application of Learnable Memory Vision Transformers(LMViT)for detecting metal surface flaws,comparing their performance with traditional CNNs,specifically ResNet18 and ResNet50,as well as other transformer-based models including Token to Token ViT,ViT withoutmemory,and Parallel ViT.Leveraging awidely-used steel surface defect dataset,the research applies data augmentation and t-distributed stochastic neighbor embedding(t-SNE)to enhance feature extraction and understanding.These techniques mitigated overfitting,stabilized training,and improved generalization capabilities.The LMViT model achieved a test accuracy of 97.22%,significantly outperforming ResNet18(88.89%)and ResNet50(88.90%),aswell as the Token to TokenViT(88.46%),ViT without memory(87.18),and Parallel ViT(91.03%).Furthermore,LMViT exhibited superior training and validation performance,attaining a validation accuracy of 98.2%compared to 91.0%for ResNet 18,96.0%for ResNet50,and 89.12%,87.51%,and 91.21%for Token to Token ViT,ViT without memory,and Parallel ViT,respectively.The findings highlight the LMViT’s ability to capture long-range dependencies in images,an areawhere CNNs struggle due to their reliance on local receptive fields and hierarchical feature extraction.The additional transformer-based models also demonstrate improved performance in capturing complex features over CNNs,with LMViT excelling particularly at detecting subtle and complex defects,which is critical for maintaining product quality and operational efficiency in industrial applications.For instance,the LMViT model successfully identified fine scratches and minor surface irregularities that CNNs often misclassify.This study not only demonstrates LMViT’s potential for real-world defect detection but also underscores the promise of other transformer-based architectures like Token to Token ViT,ViT without memory,and Parallel ViT in industrial scenarios where complex spatial relationships are key.Future research may focus on enhancing LMViT’s computational efficiency for deployment in real-time quality control systems.展开更多
Surface metallization of glass fiber(GF)/polyetheretherketone(PEEK)[GF/PEEK] is conducted by coating copper using electroplating and magnetron sputtering and the properties are determined by X-ray diffraction(XRD), sc...Surface metallization of glass fiber(GF)/polyetheretherketone(PEEK)[GF/PEEK] is conducted by coating copper using electroplating and magnetron sputtering and the properties are determined by X-ray diffraction(XRD), scanning electron microscopy(SEM), and electron backscatter diffraction(EBSD).The coating bonding strength is assessed by pull-out tests and scribing in accordance with GB/T 9286-1998.The results show that the Cu coating with a thickness of 30 μm deposited on GF/PEEK by magnetron sputtering has lower roughness, finer grain size, higher crystallinity, as well as better macroscopic compressive stress,bonding strength, and electrical conductivity than the Cu coating deposited by electroplating.展开更多
The monomolecular surface layer of acceptor doped CeO_(2) may become neutral and metallic or charged and semiconducting.This is revealed in the theoretical analysis of the oxygen pressure dependence of the surface def...The monomolecular surface layer of acceptor doped CeO_(2) may become neutral and metallic or charged and semiconducting.This is revealed in the theoretical analysis of the oxygen pressure dependence of the surface defects concentration in acceptor doped ceria with two different dopant types and operated under different oxygen pressures.Recently published experimental data for highly reduced Sm0.2Ce0.8O1.9-x(SDC)containing a fixed valence dopant Sm3+are very different from those published for Pr0.1Ce0.9O_(2)-x(PCO) with the variable valence dopant Pr4+/Pr3+being reduced under milder conditions.The theoretical analysis of these experimental results fits very well the experimental results of SDC and PCO.It leads to the following predictions:the highly reduced surface of SDC is metallic and neutral,the metallic surface electron density of state is gs=0.9×10^(38)J-1·m^(-2)(1.4×1015eV^(-1)·cm^(-2)),the electron effective mass is meff,s=3.3me,and the phase diagram of the reduced surface has theα(fcc)structure as in the bulk.In PCO a double layer is predicted to be formed between the surface and the bulk with the surface being negatively charged and semiconducting.The surface of PCO maintains high Pr^(3+) defect concentration as well as relative high oxygen vacancy concentration at oxygen pressures higher than in the bulk.The reasons for the difference between a metallic and semiconducting surface layer of acceptor doped CeO_(2) are reviewed,as well as the key theoretical considerations applied in coping with this problem.For that we make use of the experimental data and theoretical analysis available for acceptor doped ceria.展开更多
Periodic density functional theory calculations have been performed to investigate the chemisorption behavior of COz molecule on a series of surface alloys that are built by dispersing individual middle-late transitio...Periodic density functional theory calculations have been performed to investigate the chemisorption behavior of COz molecule on a series of surface alloys that are built by dispersing individual middle-late transition metal （TM） atoms （TM = Fe, Co, Ni, Ru, Rh, Pd, Ag, Os, lr, Pt, Au） on the Cu（100） and Cu（lll） surfaces. The most stable configurations of CO2 chemisorbed on different TM/Cu surfaces are determined, and the results show that among the late transition metals, Co, Ru, and Os are potentially good dopants to enhance the chemisorption and activation of CO2 on copper surfaces. To obtain a deep understanding of the adsorption property, the bonding characteristics of the adsorption bonds are carefully examined by the crystal orbital Hamilton population technique, which reveals that the TM atom primarily provides d orbitals with z-component, namely dz2, dxz, and dvz orbitals to interact with the adsorbate.展开更多
Consistency between density functional theory calculations and X-ray photoelectron spectroscopy measurements confirms our predications on the undercoordination-induced local bond relaxation and core level shift of alk...Consistency between density functional theory calculations and X-ray photoelectron spectroscopy measurements confirms our predications on the undercoordination-induced local bond relaxation and core level shift of alkali metal,which determine the surface,size and thermal properties of materials.Zone-resolved photoelectron spectroscopyanalysis method and bond order-length-strength theory can be utilized to quantify the physical parameters regarding bonding identities and electronic property of metal surfaces,which allows for the study of the core-electron binding-energy shifts in alkali metals.By employing these methods and first principle calculation in this work,we can obtain the information of bond and atomic cohesive energy of under-coordinated atoms at the alkali metal surface.In addition,the effect of size and temperature towards the binding-energy in the surface region can be seen from the view point of Hamiltonian perturbation by atomic relaxation with atomic bonding.展开更多
The effect of material surface morphology on the periodic subwavelength of nano-structures induced by a femtosecond（fs） laser was investigated systematically from the initial surface roughness, the different scratch...The effect of material surface morphology on the periodic subwavelength of nano-structures induced by a femtosecond（fs） laser was investigated systematically from the initial surface roughness, the different scratches, the pre-formed ripples, and the ＂layer-carving＂ technology experiments. The results of the comparative experiments indicate that the initial surface conditions of the target surface have no obvious effects on the spatial structured periods（SSPs） and the ripple orientation of the periodic nano-structures induced by a fs laser, which agreed well with the foretold present surface two-plasmon resonance（STPR） model. Furthermore, different shapes of nanogrids with high regularity and uniformity were obtained by fs-laser fabrication.展开更多
基金supported by the National Key R&D Program of China(Nos.2017YFB0305600 and 2017YFB0306000)the Fok Ying Tung Education Foundation(No.171101)the Youth Innovation Team of Shaanxi Universities(No.2019-2022)。
文摘First-principle calculations,especially by the density functio nal theory(DFT),is used to study the structure and properties of oxygen/metal interfaces.Adsorption of oxygen molecules or atoms on metal surfaces plays a key role in surface science and technology.This review is dedicated to the adsorption of oxygen molecules or atoms on metal surfaces and diffusion behavior from first-principle investigation.We hope that this review can provide some useful contributions to understa nd the study of adsorption properties and diffusion behavior on a metal surface at an atomic-scale,especially for those interested in catalytic oxidation and application of corrosion.
基金Project supported by the National Natural Science Foundation of China (Grant No. 10604045)the University Science & Technology Planning Program of Shandong Province (Grant No. J09LA02)the Discipline Construction Fund of Ludong University
文摘The influence of electric field on the photodetachment of H- near a metal surface is investigated based on the closed-orbit theory. It is found that the photodetachment of H- near a metal surface is not only related to the electric field strength but also to the electric field direction. If the electric field is along the ＋z axis, it can strengthen the oscillation in the photodetachment cross section. However, if the electric field is along the -z axis, since the direction of electric field force is opposite to that of static-image force caused by the metal surface, the situation becomes much more complicated. When the electric field is very weak, its influence can be neglected. The photodetachment cross section is nearly the same as that when a single metal surface exists. When the electric field strength is strong enough, the electric field force is able to counteract the metallic attraction, therefore no closed orbit is formed. If the electric field continues to increase until its influence becomes dominant, the photodetachment cross section approaches the case of the photodetachment of H^- in an electric field. Our results may be useful for guiding future experimental studies on the photodetachment of negative ions near surfaces.
基金Project supported by the National Natural Science Foundation of China (Grant Nos. 11074104 and 10604045)the University Science and Technology Planning Program of Shandong Province of China (Grant No. J09LA02)
文摘Based on the closed-orbit theory, the magnetic field effect in the photodetachment of negative ion in the electric field near a metal surface is studied for the first time. The results show that the magnetic field can produce a significant effect on the photodetachment of negative ion near a metal surface. Besides the closed orbits previously found by Duet al. for the H in the electric field near a metal surface （J. Phys. B 43 035002 （2010））, some additional closed orbits are produced due to the effect of magnetic field. For a given ion surface distance and an electric field strength, the cross section depends sensitively on the magnetic field strength. As the magnetic field strength is very small, its influence can be neglected. With the increase of the magnetic field strength, the number of the closed orbits increases greatly and the oscillation in the cross section becomes much more complex. Therefore we can control the photodetachment cross section of the negative ion by changing the magnetic field strength. We hope that our results may guide future experimental studies for the photodetachment process of negative ion in the presence of external fields and surfaces.
基金supported by the National Natural Science Foundation of China (Grant Nos. 11074104 and 10604045)the Higher Education Science and Technology Program of Shandong Province, China (Grant No. J09LA02)the University Student's Science and Technology Innovation Fund of Ludong University, China (Grant No. 10g003)
文摘Based on closed-orbit theory, the photodetachment of H- in a gradient electric field near a metal surface is studied. It is demonstrated that the gradient electric field has a significant influence on the photodetachment of negative ions near a metal surface. With the increase of the gradient of the electric field, the oscillation in the photodetachment cross section becomes strengthened. Besides, in contrast to the photodetachment of H- near a metal surface in a uniform electric field, the oscillating amplitude and the oscillating region in the cross section of a gradient electric field also become enlarged. Therefore, we can use the gradient electric field to control the photodetachment of negative ions near a metal surface. We hope that our results will be useful for understanding the photodetachment of negative ions in the vicinity of surfaces, cavities, and ion traps.
基金the National Key R&D Program of China (Grant No. 2019YFA0705000)the National Natural Science Foundation of China (Grant Nos. 11874147, 11933005, and 12134001)+3 种基金the Science and Technology Commission of Shanghai Municipality (Grant No. 21DZ1101500)the Shanghai Municipal Science and Technology Major Project (Grant No. 2019SHZDZX01)the Natural Science Foundation of Chongqing, China (Grant No. cstc2021jcyj-msxm X1144)the State Key Laboratory of Solidification Processing in NWPU (Grant No. SKLSP202105)。
文摘We predict ultrafast modulation of the pure molten metal surface stress fields under the irradiation of the single femtosecond laser pulse through the two-temperature model molecular-dynamics simulations. High-resolution and precision calculations are used to resolve the ultrafast laser-induced anisotropic relaxations of the pressure components on the time-scale comparable to the intrinsic liquid density relaxation time. The magnitudes of the dynamic surface tensions are found being modulated sharply within picoseconds after the irradiation, due to the development of the nanometer scale non-hydrostatic regime behind the exterior atomic layer of the liquid surfaces.The reported novel regulation mechanism of the liquid surface stress field and the dynamic surface tension hints at levitating the manipulation of liquid surfaces, such as ultrafast steering the surface directional transport and patterning.
基金supported by National Natural Science Foundation of China under Grant No.10604045the Doctoral Scientific Research Startup Foundation of Ludong University under Grant No.202-23000301
文摘Using closed orbit theory, we give a clear physical picture description of the Rydberg hydrogen atom near a metal surface and calculate the Fourier transformed recurrence spectra of this system at different scaled energies below ionization threshold. The results show that with the increase of the scaled energy, the number of the closed orbit increases greatly. Some of the orbits are created by the bifurcation of the perpendicular orbit. This case is quite similar to the Rydberg atom in an electric field. When the scaled energy increases furthermore, chaotic orbits appear. This study provides a different perspective on the dynamical behavior of the Rydberg atom near a metal surface.
基金supported by the National Natural Science Foundation of China(Grant Nos.11405078 and 11474140)the Fundamental Research Funds for the Central Universities,China(Grant Nos.lzujbky-2014-169 and lzujbky-2015-244)+1 种基金sponsored by the Scientific Research Foundation for the Returned Overseas Chinese Scholarsthe State Education Ministry,and the National Students’ Innovation and Entrepreneurship Training Program(Grant Nos.201410730069 and 201510730078)
文摘For Li^＋ and Na^＋ ions scattered from high work function metal surfaces, efficient neutralization is observed, and it cannot be explained by the conventional free electron model. In order to explain these experimental data, we investigate the velocity-dependent neutral fraction with the modified Brako–Newns（BN） model. The calculated results are in agreement with the experimental data. We find that the parallel velocity effect plays an important role in neutralizing the Li^＋ and Na^＋ ions for large angle scattering. The nonmonotonic velocity behavior of neutral fraction is strongly related to the distance-dependent coupling strength between the atomic level and metal states.
文摘In this paper, it is shown that the laser radiation intensity required for complete ionization of vapors produced on an irradiated metal surface can be reduced by more than an order of magnitude through using pulsed laser radiation in combination with microwave radiation.
基金National Natural Science Foundation of China under Grant No.10604045the Doctoral Scientific Research Startup Foundation of Ludong University under Grant No.202-23000301
文摘Multielectron to theoretical treatments atoms near a metal surface are essentially more complicated than hydrogen atom with regard By using the semicalssical dosed orbit theory generalized to the multielecton atoms, we study the dynamical properties of the Rydberg lithium atom near a metal surface. The photoabsorption spectra and recurrence spectra of this system have also been calculated. Considering the effect of the ionic core potential of the Rydberg lithium atom, the number of the closed orbits increases, which leads to more peaks in the recurrence spectra than the case of hydrogen atom near a metal surface. This result shows that the core-scattered effects play an important role in nonhydrogenic atoms. This study is a new application of the closed-orbit theory and is of potential experimental interest.
基金supported by the Knowledge Innovation Program of the Chinese Academy of Sciences(Grant No.YYYJ-0912)
文摘Molecular structures of adsorbed waters at metal surfaces are essential to understanding the widespread processes ranging from ice nucleation,to water involved catalytic surface reactions,to many phenomena of biological and astrochemical importance.Instead of providing a comprehensive literature survey,we focus in this review on detailed structural information,such as water orientations and occupation sites,of intact waters at low temperatures and ultrahigh vacuum conditions investigated by various surface techniques.Despite progresses made in direct imaging the surface waters at high resolutions,as exemplified in a close-packed（e.g.Pd（111）） and an open metal surfaces（e.g.Cu（110）） supported waters,structural mysteries remain at diverse metal surfaces.We highlight experimental challenges and discuss structural mysteries in elucidating surface water structures at molecular levels.
基金Project supported by the National Basic Research Program of China(Grant No.2008CB717800)the Doctoral Program o fMinistry of Education of China(Grant No.20093402110027)
文摘The reflection of X-band microwaves （8-12 GHz） from a metallic aluminum （A1） surface with groove grating corrugations was investigated experimentally. It was shown that the reflection of p-polarization is much less than the microwave reflected from the corresponding area of an unruled Al surface, with selective wavelength. The experimental results demonstrated that the anomalous microwave reflection is strongly associated with the excitation of spoof surface plasmons at the Al air interface by the surface grating coupler. This near-total absence of reflected microwaves is similar to the famous Wood＇s anomaly in the optical regime and is of fundamental importance to the applications of spoof surface plasmons in the microwave regime.
基金The projcct supportcd by National Natural Science Foundation of China
文摘The dynamics of the scattering processes of diatomic molecules from metal surfaces has been studied with different theoretical approaches. Modified LEPS (London-Eyring-Polanyi-Sato) potential surfaces for several diatomie molecule-surface systems have been constructed and examined for the dynamic study. The surfaces are treated as rigid but corrugated. The potential parameters are adjusted to produce reliable potential hypersurfaces. Molecular dissociation, diffraction, adsorption and consequent desorption in the scattering processes have been observed through quasiclassieal trajectory calculations. The significance of the effective corrugation of the potential surfaces has been evaluated in calculating the dissociation and adsorption probabilities. Vibration-rotation-translation energy transfer in the inelastic scattering is investigated to understand the mechanism of selective adsorptions mediated through vibrational or rotational degrees of freedom. We have carried out quantum mechanical calculations to obtain the rotational and vibrational transition probabilities. Relative importance of rotational and vibrational transitions for each adsorbed state with respect to incidence energy has been carefully examined to determine the dominant factor which causes the adsorbed state. The results show that vibration mediation is an essential factor to the selective adsorption especially in the ease of higher incidence energies.
文摘Heterogeneous catalysis at the metal surface generally involves the transport of molecules through the interfacial water layer to access the surface,which is a rate-determining step at the nanoscale.In this study,taking the oxygen reduction reaction on a metal electrode in aqueous solution as an example,using accurate molecular dynamic simulations,we propose a novel long-range regulation strategy in which midinfrared stimulation(MIRS)with a frequency of approximately 1,000 cm^(-1)is applied to nonthermally induce the structural transition of interfacial water from an ordered to disordered state,facilitating the access of oxygen molecules to metal surfaces at room temperature and increasing the oxygen reduction activity 50-fold.Impressively,the theoretical prediction is confirmed by the experimental observation of a significant discharge voltage increase in zinc-air batteries under MIRS.This MIRS approach can be seamlessly integrated into existing strategies,offering a new approach for accelerating heterogeneous reactions and gas sensing within the interfacial water system.
基金funded by Woosong University Academic Research 2024.
文摘This study investigates the application of Learnable Memory Vision Transformers(LMViT)for detecting metal surface flaws,comparing their performance with traditional CNNs,specifically ResNet18 and ResNet50,as well as other transformer-based models including Token to Token ViT,ViT withoutmemory,and Parallel ViT.Leveraging awidely-used steel surface defect dataset,the research applies data augmentation and t-distributed stochastic neighbor embedding(t-SNE)to enhance feature extraction and understanding.These techniques mitigated overfitting,stabilized training,and improved generalization capabilities.The LMViT model achieved a test accuracy of 97.22%,significantly outperforming ResNet18(88.89%)and ResNet50(88.90%),aswell as the Token to TokenViT(88.46%),ViT without memory(87.18),and Parallel ViT(91.03%).Furthermore,LMViT exhibited superior training and validation performance,attaining a validation accuracy of 98.2%compared to 91.0%for ResNet 18,96.0%for ResNet50,and 89.12%,87.51%,and 91.21%for Token to Token ViT,ViT without memory,and Parallel ViT,respectively.The findings highlight the LMViT’s ability to capture long-range dependencies in images,an areawhere CNNs struggle due to their reliance on local receptive fields and hierarchical feature extraction.The additional transformer-based models also demonstrate improved performance in capturing complex features over CNNs,with LMViT excelling particularly at detecting subtle and complex defects,which is critical for maintaining product quality and operational efficiency in industrial applications.For instance,the LMViT model successfully identified fine scratches and minor surface irregularities that CNNs often misclassify.This study not only demonstrates LMViT’s potential for real-world defect detection but also underscores the promise of other transformer-based architectures like Token to Token ViT,ViT without memory,and Parallel ViT in industrial scenarios where complex spatial relationships are key.Future research may focus on enhancing LMViT’s computational efficiency for deployment in real-time quality control systems.
基金Funded by Shenzhen-Hong Kong Innovative Collaborative Research and Development Program (Nos.SGLH20181109 110802117, CityU 9240014)Innovation Project of Southwestern Institute of Physics (Nos.202001XWCXYD002, 202301XWCX003)CNNC Young Talent Program (No.2023JZYF-01)。
文摘Surface metallization of glass fiber(GF)/polyetheretherketone(PEEK)[GF/PEEK] is conducted by coating copper using electroplating and magnetron sputtering and the properties are determined by X-ray diffraction(XRD), scanning electron microscopy(SEM), and electron backscatter diffraction(EBSD).The coating bonding strength is assessed by pull-out tests and scribing in accordance with GB/T 9286-1998.The results show that the Cu coating with a thickness of 30 μm deposited on GF/PEEK by magnetron sputtering has lower roughness, finer grain size, higher crystallinity, as well as better macroscopic compressive stress,bonding strength, and electrical conductivity than the Cu coating deposited by electroplating.
基金financially supported by the Technion V.P.for Research Fund(No.2023320)。
文摘The monomolecular surface layer of acceptor doped CeO_(2) may become neutral and metallic or charged and semiconducting.This is revealed in the theoretical analysis of the oxygen pressure dependence of the surface defects concentration in acceptor doped ceria with two different dopant types and operated under different oxygen pressures.Recently published experimental data for highly reduced Sm0.2Ce0.8O1.9-x(SDC)containing a fixed valence dopant Sm3+are very different from those published for Pr0.1Ce0.9O_(2)-x(PCO) with the variable valence dopant Pr4+/Pr3+being reduced under milder conditions.The theoretical analysis of these experimental results fits very well the experimental results of SDC and PCO.It leads to the following predictions:the highly reduced surface of SDC is metallic and neutral,the metallic surface electron density of state is gs=0.9×10^(38)J-1·m^(-2)(1.4×1015eV^(-1)·cm^(-2)),the electron effective mass is meff,s=3.3me,and the phase diagram of the reduced surface has theα(fcc)structure as in the bulk.In PCO a double layer is predicted to be formed between the surface and the bulk with the surface being negatively charged and semiconducting.The surface of PCO maintains high Pr^(3+) defect concentration as well as relative high oxygen vacancy concentration at oxygen pressures higher than in the bulk.The reasons for the difference between a metallic and semiconducting surface layer of acceptor doped CeO_(2) are reviewed,as well as the key theoretical considerations applied in coping with this problem.For that we make use of the experimental data and theoretical analysis available for acceptor doped ceria.
基金supported by the National Natural Science Foundation of China(21373048,21203027,and 21371034)
文摘Periodic density functional theory calculations have been performed to investigate the chemisorption behavior of COz molecule on a series of surface alloys that are built by dispersing individual middle-late transition metal （TM） atoms （TM = Fe, Co, Ni, Ru, Rh, Pd, Ag, Os, lr, Pt, Au） on the Cu（100） and Cu（lll） surfaces. The most stable configurations of CO2 chemisorbed on different TM/Cu surfaces are determined, and the results show that among the late transition metals, Co, Ru, and Os are potentially good dopants to enhance the chemisorption and activation of CO2 on copper surfaces. To obtain a deep understanding of the adsorption property, the bonding characteristics of the adsorption bonds are carefully examined by the crystal orbital Hamilton population technique, which reveals that the TM atom primarily provides d orbitals with z-component, namely dz2, dxz, and dvz orbitals to interact with the adsorbate.
基金supported by the National Natural Science Foundation of China (No.11947205 and No.61504079)the China Postdoctoral Science Foundation (No.2019M663877XB)+2 种基金the Startup Fund for Youngman Research at Shanghai Jiao Tong University (No.19X100040004)The fund from the Chongqing Special Postdoctoral Science Foundation(No.XmT2019021)supported by the center for HPC,Shanghai Jiao Tong University
文摘Consistency between density functional theory calculations and X-ray photoelectron spectroscopy measurements confirms our predications on the undercoordination-induced local bond relaxation and core level shift of alkali metal,which determine the surface,size and thermal properties of materials.Zone-resolved photoelectron spectroscopyanalysis method and bond order-length-strength theory can be utilized to quantify the physical parameters regarding bonding identities and electronic property of metal surfaces,which allows for the study of the core-electron binding-energy shifts in alkali metals.By employing these methods and first principle calculation in this work,we can obtain the information of bond and atomic cohesive energy of under-coordinated atoms at the alkali metal surface.In addition,the effect of size and temperature towards the binding-energy in the surface region can be seen from the view point of Hamiltonian perturbation by atomic relaxation with atomic bonding.
基金supported by the National Natural Science Foundation of China(No.51705009)
文摘The effect of material surface morphology on the periodic subwavelength of nano-structures induced by a femtosecond（fs） laser was investigated systematically from the initial surface roughness, the different scratches, the pre-formed ripples, and the ＂layer-carving＂ technology experiments. The results of the comparative experiments indicate that the initial surface conditions of the target surface have no obvious effects on the spatial structured periods（SSPs） and the ripple orientation of the periodic nano-structures induced by a fs laser, which agreed well with the foretold present surface two-plasmon resonance（STPR） model. Furthermore, different shapes of nanogrids with high regularity and uniformity were obtained by fs-laser fabrication.
