原子与分子物理学报2012，Vol.29Issue(1)：76-80,5.DOI:10.3969/j.issn.1000-0364.2012.01.013
Cd团簇的第一性原理研究
Density functional study of the Cd clusters
摘要
Abstract
Here the geometries of the Cd.(2≤n≤13) clusters have been optimized using density functional theory with generalized gradient approximation (GGA) for exchange-correlation functional. The ground state structures change from incompact planar structures to close-packed structures, and they are mainly based on the trigonal bipyramid or tetragonal bipyramid structure, then forming the steady Cd. Clusters by mean of the side or surface Cd-capped. The stability of Cd. (2≤n≤l3) clusters increase as the number of n increases, combining the analysis of the energy gaps between the highest occupied and lowest unoccupied molecular orbitals(HOMO-LUMO), it is found that n = 4,10 are magic numbers for Cd clusters. According to the transfer of the electric charge and the vertical ionization potentials(VIPs) , the calculated results indicate that n=6 is the turning point form van der Waals to covalent bond behavior in Cd clusters.关键词
密度泛合理论/Cdn团簇/能隙/垂直电离势Key words
density functional theory/ Cd/ clusters/ energy gap/ vertical ionization potentials分类
数理科学引用本文复制引用
智丽丽,李艳青,古丽姗,张保花,赵高峰..Cd团簇的第一性原理研究[J].原子与分子物理学报,2012,29(1):76-80,5.基金项目
新疆凝聚态相变与微结构实验室开放课题基金(XJDX0912-2010-05和XJDX0912-2010-07) （XJDX0912-2010-05和XJDX0912-2010-07）
昌吉学院院级课题(2011YJYB002) （2011YJYB002）
