Cd团簇的第一性原理研究  

Density functional study of the Cd clusters

作　　者：智丽丽[1,2] 李艳青[1,2] 古丽姗[2] 张保花[2] 赵高峰[3] 

机构地区：[1]伊犁师范学院.新疆凝聚态相变与微结构实验室,伊宁835000 [2]新疆昌吉学院物理系,昌吉831100 [3]河南大学物理与电子学院,开封475004

出　　处：《原子与分子物理学报》2012年第1期76-80,共5页Journal of Atomic and Molecular Physics

基　　金：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);昌吉学院院级课题(2011YJYB002)

摘　　要：基于密度泛函理论(DFT)中的广义梯度近似(GGA)对Cd_n(2≤n≤13)团簇进行了结构优化.其基态结构由较为松散平面结构向紧凑型堆积,主要以三角或四角双锥结构为基本单元,通过边戴帽或面戴帽形成较为稳定的Cd_n团簇.随着原子数目增加,Cd_n(2≤n≤13)团簇的稳定性在增强,结合该团簇的HOMO-LUMO能隙分布,发现n=4,10是镉团簇的幻数.通过电荷转移和垂直电离势(VIPs)计算发现n=6是Cd_n团簇原子间相互作用力由范德华力向共价键结合方式转变的转折点.Here the geometries of the Cdn（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 Cdn clusters by mean of the side or surface Cd-capped. The stability of Cdn（2≤n≤13） 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：密度泛含理论 Cd_n团簇 能隙 垂直电离势 

分 类 号：O561[理学—原子与分子物理]