Aim The particle texture from diesel engine was imitated by use of computer. Methods The theory of fractal geometry and the diffusion limited aggregation model were used to simulate the micron texture. Results The...Aim The particle texture from diesel engine was imitated by use of computer. Methods The theory of fractal geometry and the diffusion limited aggregation model were used to simulate the micron texture. Results The fractal dimensions of granule distribution and corpuscle superficial area are quite conformed with those of measurement. Conclusion The texture parameters of engine particle cluster can be obtained precisely by use of fractal theory.展开更多
Using density functional theory with generalized gradient approximation and hybrid functional, we studied the properties of energy, charge population, and vibration of CH2 and CH3 adsorbed on Cun (n=1-6) clusters. T...Using density functional theory with generalized gradient approximation and hybrid functional, we studied the properties of energy, charge population, and vibration of CH2 and CH3 adsorbed on Cun (n=1-6) clusters. The results show that the DFT calculation with the hybrid functional matches the experimental results better in both cases. The calculation results indicate that the adsorption of CH2 is stronger than that of CH3. During adsorption, the charges transfer from Cu to CH2 or CH3. The obtained vibrational frequencies for different modes of CH2 and CH3 adsorbed on Cun agree well with the experimental results for the adsorption on Cu(111) surface.展开更多
The electronic structure for C 60 was semi empirically investigated by using MD (molecular dynamics) and MNDO (modified neglect of diatomic overlap) approach of quantum chemistry.Especially,taking both σ and ...The electronic structure for C 60 was semi empirically investigated by using MD (molecular dynamics) and MNDO (modified neglect of diatomic overlap) approach of quantum chemistry.Especially,taking both σ and π orbitals into account,one electron energy levels,those symmetries and π orbital occupancies as well as electron excitation energies for different select rules,cohesive energy,ionization energies and electronic affinity forces were calculated.The obtained molecular orbital ratio shows a wide separation of σ and π types,and near HOMO and LUMO levels there are π orbitals mainly.The calculated semi empirical calculation results are in good agreement with experimental and ab initio calculation data.展开更多
Antifreeze glycoproteins(AFGPs)facilitate the survival of various organisms in the polar region by preventing internal ice accumulation via an adsorption-inhibition mechanism.Inhibition of AFGP antifreeze activity by ...Antifreeze glycoproteins(AFGPs)facilitate the survival of various organisms in the polar region by preventing internal ice accumulation via an adsorption-inhibition mechanism.Inhibition of AFGP antifreeze activity by the borate buffers has been widely acknowledged as the direct experimental evidence supporting the hydroxyl,rather than methyl,binding mechanism.On the other hand,perturbation of borate binding on the AFGP configuration,which might have considerable influence on the binding efficiency of not only the hydroxyl but also the methyl groups,has rarely been quantitatively examined.Herein we studied,using molecular dynamics simulations,the perturbation on the configuration of a solvated AFGP8 protein induced by the binding of one single borate anion.Near the freezing point,this binding not only makes the disaccharide groups adjacent to the borate-binding disaccharide close to each other but also affects the entire AFGP8 conformation.The structural changes induced by the binding of borate on different disaccharide sidechains exhibit clear site-specificities and the effect of borate binding on the structural changes is significantly reduced at higher temperatures.Our study is valuable for further understanding the relationship between the structure and antifreeze activity of these antifreeze glycoproteins.展开更多
The reaction between [Ru3(3-O)(-CH3CO2)6(py)2(MeOH)](PF6) (py = pyri- dine) and diphenyl-2-pyridyl-phosphine (PPh2py) gave the triruthenium cluster complex [RuIII3(3-O)(-CH3CO2)6(py)2(PPh2py)](PF6)CH2Cl2 (C40H44Cl2F6N...The reaction between [Ru3(3-O)(-CH3CO2)6(py)2(MeOH)](PF6) (py = pyri- dine) and diphenyl-2-pyridyl-phosphine (PPh2py) gave the triruthenium cluster complex [RuIII3(3-O)(-CH3CO2)6(py)2(PPh2py)](PF6)CH2Cl2 (C40H44Cl2F6N34O13P2Ru3) which was characterized by elemental analysis, IR, UV-Vis and 31P NMR spectroscopy, and X-ray single- crystal diffraction. The structure is of monoclinic, space group P21/n with a = 16.3896(1), b = 16.8773(2), c = 19.1438(2) ? b = 95.888(1), V = 5267.47(9) ?, Mr = 1324.83, Dc = 1.671 g/cm3, F(000) = 2636, m = 1.092 mm-1 and Z = 4. The final refinement gave R = 0.0508 and wR = 0.1111 for 6987 observed reflections (I > 2s(I)). Three Ru(III) atoms bridged by m3-oxo donor form an approximately isosceles triangle. The complex shows three quasireversible one- electron processes at E1/2 = 1.22 +0.03 and 1.20 V vs. Ag/AgCl.展开更多
Let Sn be the star with n vertices, and let G be any connected graph with p vertices. We denote by Eτp+(r-1)^G(i) the graph obtained from Sr and rG by coinciding the i-th vertex of G with the vertex of degree r ...Let Sn be the star with n vertices, and let G be any connected graph with p vertices. We denote by Eτp+(r-1)^G(i) the graph obtained from Sr and rG by coinciding the i-th vertex of G with the vertex of degree r - 1 of S,, while the i-th vertex of each component of (r - 1)G be adjacented to r - 1 vertices of degree 1 of St, respectively. By applying the properties of adjoint polynomials, We prove that factorization theorem of adjoint polynomials of kinds of graphs Eτp+(r-1)^G(i)∪(r - 1)K1 (1 ≤i≤p). Furthermore, we obtain structure characteristics of chromatically equivalent graphs of their complements.展开更多
Baryon magnetic moments of p, n, ∑^+,∑^-,Ξ^0, Ξ^- and the beta decay ratios (G A/Gv ) of n → p, ∑^-→n and Ξ^0→∑^+ are calculated in a colored quark cluster model. With SU(3) breaking, the model gives a...Baryon magnetic moments of p, n, ∑^+,∑^-,Ξ^0, Ξ^- and the beta decay ratios (G A/Gv ) of n → p, ∑^-→n and Ξ^0→∑^+ are calculated in a colored quark cluster model. With SU(3) breaking, the model gives a good fit to the experimental values of those baryon magnetic moments and the beta decay ratios. Our results show that the orbital motion has a significant contribution to the spin and magnetic moments of those baryons and the strange component in nucleon is small.展开更多
The Fourier transform infrared spectra of the cluster anion[Cl2Fe2S2MoS2Cu(PPh3)2]- are measured between 550 and 90 cm(-1).The empirical assignments have been made for the vibration bands of main valence bonds.In orde...The Fourier transform infrared spectra of the cluster anion[Cl2Fe2S2MoS2Cu(PPh3)2]- are measured between 550 and 90 cm(-1).The empirical assignments have been made for the vibration bands of main valence bonds.In order to verify the assignments of the bands and obtain the force constants the approximate normal coordinate analysis for the title anion has been carried out.It is found that the calculated frequencies are in good agreement with the observed ones.While Quantum-Chemical calculation is used to elucidate the chemical bonding characteristics for the title anion.展开更多
The diffusion dynamics of small two-dimensional atomic clusters Cux (1≤x≤8) on Cu(lll) surface were studied using the molecular dynamics simulations and a modified analytic embedded-atom method in the temperatur...The diffusion dynamics of small two-dimensional atomic clusters Cux (1≤x≤8) on Cu(lll) surface were studied using the molecular dynamics simulations and a modified analytic embedded-atom method in the temperature range from 200 K to 800 K. The cluster size and temperature dependence of the diffusion coefficients and migration energies are presented. Our simulations show that the diffusion migration energy of the CuT cluster is the highest and the prefactor for the CuT cluster is almost three orders of magnitude larger than that for single atom diffusion. This conclusion is consistent with the experimental results for similar metals. In addition, the dependence of cluster diffusion on film growth is also discussed.展开更多
Rational designs of electrocatalytic active sites and architectures are of great importance to develop cost-efficient non-noble metal electrocatalysts towards efficient oxygen reduction reaction(ORR)for high-performan...Rational designs of electrocatalytic active sites and architectures are of great importance to develop cost-efficient non-noble metal electrocatalysts towards efficient oxygen reduction reaction(ORR)for high-performance energy conversion and storage devices.In this work,active amorphous Fe-based nanoclusters(Fe NC)are elaborately embedded at the inner surface of balloonlike N-doped hollow carbon(Fe NC/Csphere)as an efficient ORR electrocatalyst with an ultrathin wall of about 10 nm.When evaluated for electrochemical performance,Fe NC/Csphere exhibits decent ORR activity with a diffusionlimited current density of~5.0 mA/cm^(2)and a half-wave potential of~0.81 V in alkaline solution,which is comparable with commercial Pt/C and superior to Fe nanoparticles supported on carbon sheet(Fe NP/C sheet)counterpart.The electrochemical analyses combined with electronic structure characterizations reveal that robust Fe-N interactions in amorphous Fe nanoclusters are helpful for the adsorption of surface oxygen-relative species,and the strong support effect of N-doped hollow carbon is benefitial for accelerating the interfacial electron transfer,which jointly contributes to improve ORR kinetics for Fe NC/Csphere.展开更多
The influence of water on protein conformation was investigated by simulating the molecular dynamics of a model protein lysozyme in different water systems.The lysozyme-water system with TIP3P water model and lysozyme...The influence of water on protein conformation was investigated by simulating the molecular dynamics of a model protein lysozyme in different water systems.The lysozyme-water system with TIP3P water model and lysozyme-water cluster system with six-ring water model were evaluated.In addition,the radial distribution function of solvent around lysozyme was calculated.It is found that the distribution of water molecules around lysozyme is similar to that of water clusters.The analyses of dihedral angles and disulfide bonds of lysozyme show that the conformation of lysozyme is severely damaged in the lysozyme-water cluster system compared with that in the lysozyme-water system.This difference can be attributed to the formation of larger number of intermolecular hydrogen bonds between lysozyme and water cluster.It is in agreement with the analysis that water clusters can change the degree of denaturation in the process of heat denaturation of lysozyme.展开更多
The reactions of cationic zirconium oxide clusters (ZrxOy^+) with ethylene (C2H4) were investigated by using a time-of-flight mass spectrometer coupled with a laser ablation/supersonic expansion cluster source. S...The reactions of cationic zirconium oxide clusters (ZrxOy^+) with ethylene (C2H4) were investigated by using a time-of-flight mass spectrometer coupled with a laser ablation/supersonic expansion cluster source. Some hydrogen containing products (ZrO2)xH^+(x=-1-4) were observed after the reaction. The density functional theory calculations indicate that apart from the common oxygen transfer reaction channel, the hydrogen abstraction channel can also occur in (ZrO2)x^++C2H4, which supports that the observed (ZrO2)xH^+ may be due to (ZrO2)x^++C2H4→(ZrO2)xH^++C2H3. The rate constants of different reaction channels were also calculated by Rice-Rarnsberger-Kassel-Marcus theory.展开更多
A nanocomposite electrocatalyst was prepared with the method of cluster beam deposition of palladium nanoparticle thin lms on carbon nanoparticle supporting layers and used as sensitive nonenzyme hydrogen peroxide sen...A nanocomposite electrocatalyst was prepared with the method of cluster beam deposition of palladium nanoparticle thin lms on carbon nanoparticle supporting layers and used as sensitive nonenzyme hydrogen peroxide sensors. An enhancement on the electrocatalytic activity of the palladium nanoparticles toward H2O2 reduction was observed, which was related to the coverage of the carbon nanoparticles. With one monolayer of carbon nanoparticles, the H2O2 detection sensitivity reached the maximum, which was more than twice of that of the pure Pd nanoparticles.展开更多
Structural and electronic properties of PbnAgn(n=2–12)clusters were investigated by density functional theory with generalized gradient approximation at BLYP level in DMol3 program package.The optimized bimetallic Pb...Structural and electronic properties of PbnAgn(n=2–12)clusters were investigated by density functional theory with generalized gradient approximation at BLYP level in DMol3 program package.The optimized bimetallic PbnAgn(n=2–12)clusters were viewed as the initial structures,then,those were calculated by ab initio molecular dynamics(AIMD)to search possible global minimum energy structures of PbnAgn clusters,finally,the ground state structures of PbnAgn(n=2–12)clusters were achieved.According to the structural evolution of lowest energy structures,Ag atoms prefer gather in the central sites while Pb atoms prefer external positions in PbnAgn(n=2–12)clusters,which is in excellent agreement with experimental results from literature and the application in metallurgy.The average binding energies,HOMO-LUMO gaps,vertical ionization potentials,vertical electron affinities,chemical hardnessη,HOMO orbits,LUMO orbits and density of states of PbnAgn(n=2–12)clusters were calculated.The results indicate that the values of HOMO-LUMO gaps,vertical ionization potentials,vertical electron affinities and chemical hardnessηshow obvious odd-even oscillations when n≤5,PbnAgn(n=2–12)clusters become less chemically stable and show insulator-to-metal transition with the variation of cluster size n,PbnAgn(n≥9)cluster are good candidates to study the properties of PbAg alloys.Those can be well explained by the density of states(DOS)distributions of Pb atoms and Ag atoms between–0.5 Ha and 0.25 Ha in PbnAgn(n=2–12)clusters.展开更多
文摘Aim The particle texture from diesel engine was imitated by use of computer. Methods The theory of fractal geometry and the diffusion limited aggregation model were used to simulate the micron texture. Results The fractal dimensions of granule distribution and corpuscle superficial area are quite conformed with those of measurement. Conclusion The texture parameters of engine particle cluster can be obtained precisely by use of fractal theory.
基金This work was supported by the Chinese Academy of Engineering Physics (No.51480030105JW1301) and the National Natural Science Foundation of China (No.10534010, No.10374036, and No.10374037).
文摘Using density functional theory with generalized gradient approximation and hybrid functional, we studied the properties of energy, charge population, and vibration of CH2 and CH3 adsorbed on Cun (n=1-6) clusters. The results show that the DFT calculation with the hybrid functional matches the experimental results better in both cases. The calculation results indicate that the adsorption of CH2 is stronger than that of CH3. During adsorption, the charges transfer from Cu to CH2 or CH3. The obtained vibrational frequencies for different modes of CH2 and CH3 adsorbed on Cun agree well with the experimental results for the adsorption on Cu(111) surface.
文摘The electronic structure for C 60 was semi empirically investigated by using MD (molecular dynamics) and MNDO (modified neglect of diatomic overlap) approach of quantum chemistry.Especially,taking both σ and π orbitals into account,one electron energy levels,those symmetries and π orbital occupancies as well as electron excitation energies for different select rules,cohesive energy,ionization energies and electronic affinity forces were calculated.The obtained molecular orbital ratio shows a wide separation of σ and π types,and near HOMO and LUMO levels there are π orbitals mainly.The calculated semi empirical calculation results are in good agreement with experimental and ab initio calculation data.
基金support from the National Natural Science Foundation of China(No.21873101)is acknowledged。
文摘Antifreeze glycoproteins(AFGPs)facilitate the survival of various organisms in the polar region by preventing internal ice accumulation via an adsorption-inhibition mechanism.Inhibition of AFGP antifreeze activity by the borate buffers has been widely acknowledged as the direct experimental evidence supporting the hydroxyl,rather than methyl,binding mechanism.On the other hand,perturbation of borate binding on the AFGP configuration,which might have considerable influence on the binding efficiency of not only the hydroxyl but also the methyl groups,has rarely been quantitatively examined.Herein we studied,using molecular dynamics simulations,the perturbation on the configuration of a solvated AFGP8 protein induced by the binding of one single borate anion.Near the freezing point,this binding not only makes the disaccharide groups adjacent to the borate-binding disaccharide close to each other but also affects the entire AFGP8 conformation.The structural changes induced by the binding of borate on different disaccharide sidechains exhibit clear site-specificities and the effect of borate binding on the structural changes is significantly reduced at higher temperatures.Our study is valuable for further understanding the relationship between the structure and antifreeze activity of these antifreeze glycoproteins.
基金This work was supported by NNSFC and NSF of Fujian Province
文摘The reaction between [Ru3(3-O)(-CH3CO2)6(py)2(MeOH)](PF6) (py = pyri- dine) and diphenyl-2-pyridyl-phosphine (PPh2py) gave the triruthenium cluster complex [RuIII3(3-O)(-CH3CO2)6(py)2(PPh2py)](PF6)CH2Cl2 (C40H44Cl2F6N34O13P2Ru3) which was characterized by elemental analysis, IR, UV-Vis and 31P NMR spectroscopy, and X-ray single- crystal diffraction. The structure is of monoclinic, space group P21/n with a = 16.3896(1), b = 16.8773(2), c = 19.1438(2) ? b = 95.888(1), V = 5267.47(9) ?, Mr = 1324.83, Dc = 1.671 g/cm3, F(000) = 2636, m = 1.092 mm-1 and Z = 4. The final refinement gave R = 0.0508 and wR = 0.1111 for 6987 observed reflections (I > 2s(I)). Three Ru(III) atoms bridged by m3-oxo donor form an approximately isosceles triangle. The complex shows three quasireversible one- electron processes at E1/2 = 1.22 +0.03 and 1.20 V vs. Ag/AgCl.
文摘Let Sn be the star with n vertices, and let G be any connected graph with p vertices. We denote by Eτp+(r-1)^G(i) the graph obtained from Sr and rG by coinciding the i-th vertex of G with the vertex of degree r - 1 of S,, while the i-th vertex of each component of (r - 1)G be adjacented to r - 1 vertices of degree 1 of St, respectively. By applying the properties of adjoint polynomials, We prove that factorization theorem of adjoint polynomials of kinds of graphs Eτp+(r-1)^G(i)∪(r - 1)K1 (1 ≤i≤p). Furthermore, we obtain structure characteristics of chromatically equivalent graphs of their complements.
基金The project supported by the Knowledge Innovation Project of the Chinese Academy of Sciences under Grant Nos.KJCX2-SW-N16 and KJCX3-SYW-N2National Natural Science Foundation of China under Grant Nos.10435080 and 10575123
文摘Baryon magnetic moments of p, n, ∑^+,∑^-,Ξ^0, Ξ^- and the beta decay ratios (G A/Gv ) of n → p, ∑^-→n and Ξ^0→∑^+ are calculated in a colored quark cluster model. With SU(3) breaking, the model gives a good fit to the experimental values of those baryon magnetic moments and the beta decay ratios. Our results show that the orbital motion has a significant contribution to the spin and magnetic moments of those baryons and the strange component in nucleon is small.
文摘The Fourier transform infrared spectra of the cluster anion[Cl2Fe2S2MoS2Cu(PPh3)2]- are measured between 550 and 90 cm(-1).The empirical assignments have been made for the vibration bands of main valence bonds.In order to verify the assignments of the bands and obtain the force constants the approximate normal coordinate analysis for the title anion has been carried out.It is found that the calculated frequencies are in good agreement with the observed ones.While Quantum-Chemical calculation is used to elucidate the chemical bonding characteristics for the title anion.
基金ACKNOWLEDGMENT This work was supported Natural Science Foundation by the Hunan Provincial of China (No.06JJ2100).
文摘The diffusion dynamics of small two-dimensional atomic clusters Cux (1≤x≤8) on Cu(lll) surface were studied using the molecular dynamics simulations and a modified analytic embedded-atom method in the temperature range from 200 K to 800 K. The cluster size and temperature dependence of the diffusion coefficients and migration energies are presented. Our simulations show that the diffusion migration energy of the CuT cluster is the highest and the prefactor for the CuT cluster is almost three orders of magnitude larger than that for single atom diffusion. This conclusion is consistent with the experimental results for similar metals. In addition, the dependence of cluster diffusion on film growth is also discussed.
基金supported by the National Natural Science Foundation of China(No.U1632161)the Scientific Research Start-up Fund for Introduction of High-level Talents of HFNU in 2020(No.2020rcjj03)+1 种基金the Anhui Provincial College Students Innovation and Entrepreneurship Plan Project in 2020(No.S202014098170)the Anhui Provincial Natural Science Foundation(No.1708085MA21,No.1808085JQ13,No.2008085MF217)。
文摘Rational designs of electrocatalytic active sites and architectures are of great importance to develop cost-efficient non-noble metal electrocatalysts towards efficient oxygen reduction reaction(ORR)for high-performance energy conversion and storage devices.In this work,active amorphous Fe-based nanoclusters(Fe NC)are elaborately embedded at the inner surface of balloonlike N-doped hollow carbon(Fe NC/Csphere)as an efficient ORR electrocatalyst with an ultrathin wall of about 10 nm.When evaluated for electrochemical performance,Fe NC/Csphere exhibits decent ORR activity with a diffusionlimited current density of~5.0 mA/cm^(2)and a half-wave potential of~0.81 V in alkaline solution,which is comparable with commercial Pt/C and superior to Fe nanoparticles supported on carbon sheet(Fe NP/C sheet)counterpart.The electrochemical analyses combined with electronic structure characterizations reveal that robust Fe-N interactions in amorphous Fe nanoclusters are helpful for the adsorption of surface oxygen-relative species,and the strong support effect of N-doped hollow carbon is benefitial for accelerating the interfacial electron transfer,which jointly contributes to improve ORR kinetics for Fe NC/Csphere.
基金Supported by National Natural Science Foundation of China (No. 20676094)
文摘The influence of water on protein conformation was investigated by simulating the molecular dynamics of a model protein lysozyme in different water systems.The lysozyme-water system with TIP3P water model and lysozyme-water cluster system with six-ring water model were evaluated.In addition,the radial distribution function of solvent around lysozyme was calculated.It is found that the distribution of water molecules around lysozyme is similar to that of water clusters.The analyses of dihedral angles and disulfide bonds of lysozyme show that the conformation of lysozyme is severely damaged in the lysozyme-water cluster system compared with that in the lysozyme-water system.This difference can be attributed to the formation of larger number of intermolecular hydrogen bonds between lysozyme and water cluster.It is in agreement with the analysis that water clusters can change the degree of denaturation in the process of heat denaturation of lysozyme.
基金VI. ACKNOWLEDGEMENTS This work was supported by the Hundred Talents fund of The Chinese Academy of Sciences, the National Natural Science Foundation of China (No.20703048, No.20803083, and No.20933008), the Center for Molecular Science Foundation of Institute of Chemistry, Chinese Academy of Sciences (No.CMS-CX200803), and the National Basic Research Programs of China (No.2006CB932100 and No.2006CB806200).
文摘The reactions of cationic zirconium oxide clusters (ZrxOy^+) with ethylene (C2H4) were investigated by using a time-of-flight mass spectrometer coupled with a laser ablation/supersonic expansion cluster source. Some hydrogen containing products (ZrO2)xH^+(x=-1-4) were observed after the reaction. The density functional theory calculations indicate that apart from the common oxygen transfer reaction channel, the hydrogen abstraction channel can also occur in (ZrO2)x^++C2H4, which supports that the observed (ZrO2)xH^+ may be due to (ZrO2)x^++C2H4→(ZrO2)xH^++C2H3. The rate constants of different reaction channels were also calculated by Rice-Rarnsberger-Kassel-Marcus theory.
基金supported by the National Natural Science Foundation of China(No.11627806 and No.61301015)supported by a Project funded by the Priority Academic Programme Development of Jiangsu Higher Education Institutions
文摘A nanocomposite electrocatalyst was prepared with the method of cluster beam deposition of palladium nanoparticle thin lms on carbon nanoparticle supporting layers and used as sensitive nonenzyme hydrogen peroxide sensors. An enhancement on the electrocatalytic activity of the palladium nanoparticles toward H2O2 reduction was observed, which was related to the coverage of the carbon nanoparticles. With one monolayer of carbon nanoparticles, the H2O2 detection sensitivity reached the maximum, which was more than twice of that of the pure Pd nanoparticles.
基金Project(51664032)supported by the Regional Foundation of the National Natural Science Foundation of ChinaProject(51474116)supported by the General Program of the National Natural Science Foundation of China+5 种基金Project(U1502271)supported by the Joint Foundation of the NSFC-Yunnan Province,ChinaProject(2014HA003)supported by the Cultivating Plan Program for the Leader in Science and Technology of Yunnan Province,ChinaProject(2014RA4018)supported by the Program for Nonferrous Metals Vacuum Metallurgy Innovation Team of Ministry of Science and Technology,ChinaProject(2016YFC0400404)supported by the National Key Research and Development Program of ChinaProject(51504115)supported by the Youth Program of National Natural Science Foundation of ChinaProject(IRT_17R48)supported by the Program for Innovative Research Team in University of Ministry of Education of China
文摘Structural and electronic properties of PbnAgn(n=2–12)clusters were investigated by density functional theory with generalized gradient approximation at BLYP level in DMol3 program package.The optimized bimetallic PbnAgn(n=2–12)clusters were viewed as the initial structures,then,those were calculated by ab initio molecular dynamics(AIMD)to search possible global minimum energy structures of PbnAgn clusters,finally,the ground state structures of PbnAgn(n=2–12)clusters were achieved.According to the structural evolution of lowest energy structures,Ag atoms prefer gather in the central sites while Pb atoms prefer external positions in PbnAgn(n=2–12)clusters,which is in excellent agreement with experimental results from literature and the application in metallurgy.The average binding energies,HOMO-LUMO gaps,vertical ionization potentials,vertical electron affinities,chemical hardnessη,HOMO orbits,LUMO orbits and density of states of PbnAgn(n=2–12)clusters were calculated.The results indicate that the values of HOMO-LUMO gaps,vertical ionization potentials,vertical electron affinities and chemical hardnessηshow obvious odd-even oscillations when n≤5,PbnAgn(n=2–12)clusters become less chemically stable and show insulator-to-metal transition with the variation of cluster size n,PbnAgn(n≥9)cluster are good candidates to study the properties of PbAg alloys.Those can be well explained by the density of states(DOS)distributions of Pb atoms and Ag atoms between–0.5 Ha and 0.25 Ha in PbnAgn(n=2–12)clusters.