Based on the results of the optimum metallic-bond scheme for sodium clusters, we present a quantitative analysis of the detailed features of the mass spectra of sodium clusters. We find that, in the generation of sodi...Based on the results of the optimum metallic-bond scheme for sodium clusters, we present a quantitative analysis of the detailed features of the mass spectra of sodium clusters. We find that, in the generation of sodium clusters with various abundances, the quasi-steady processes through adding or losing a sodium atom dominate. The quasi-steady processes through adding or losing a sodium dimer are also important to understand the detailed features of mass spectra for small clusters.展开更多
Based on molecular dynamics simulations with first-principle forces,we have studied the Na clusters.Comparing with available high-precision experimental data(e.g.,geometric structure of Na_(3)),we then can assess vali...Based on molecular dynamics simulations with first-principle forces,we have studied the Na clusters.Comparing with available high-precision experimental data(e.g.,geometric structure of Na_(3)),we then can assess validity of various first-principle theoretical methods.The first-principle molecular dynamics method is a powerful tool to study properties of clusters.Therefore,we can elucidate evolution of growth of Na clusters.展开更多
基金Supported partially by the National Natural Science Foundation of China under Grant No.19734003the National High-Tech ICF Committee in China,Ministry of Science and Technology and the Ministry of Education of China.
文摘Based on the results of the optimum metallic-bond scheme for sodium clusters, we present a quantitative analysis of the detailed features of the mass spectra of sodium clusters. We find that, in the generation of sodium clusters with various abundances, the quasi-steady processes through adding or losing a sodium atom dominate. The quasi-steady processes through adding or losing a sodium dimer are also important to understand the detailed features of mass spectra for small clusters.
基金Supported partially by the Climbing Program from the State Science and Technology Commission of Chinathe National Natural Science Foundation of China under Grant No.19734003。
文摘Based on molecular dynamics simulations with first-principle forces,we have studied the Na clusters.Comparing with available high-precision experimental data(e.g.,geometric structure of Na_(3)),we then can assess validity of various first-principle theoretical methods.The first-principle molecular dynamics method is a powerful tool to study properties of clusters.Therefore,we can elucidate evolution of growth of Na clusters.
