原子与分子物理学报2012，Vol.29Issue(3)：445-450,6.DOI:10.3969/j.issn.1000-0364.2012.03.012
PbnSn(n=1～19)合金团簇的结构稳定性及其半导体-金属性转变
Structural stability and semiconductor-metal transition in PbnSn (n=1～ 19) alloy clusters
摘要
Abstract
The evolution of the equilibrium geometry, binding energy and electronic structure of Pb.Sn (n = l~19) alloy clusters have been calculated by using first ?principles calculations based on density functional theory (DFT). The stability of Pbn clusters is enhanced by adding single Sn atom to Pb, clusters and the theoretical fragmentation behavior gives a well explanation for previous results. As the total atom number N=14 the occurrence of structural transformation from close packed to the layer is detected. The calculated H0M0-LUMO energy gaps tend to firstly increase then decrease, and reach to the maximal value of 1. 6 eV as JV=6, which presents prominent semiconductor behavior and dependence of the cluster size. As NS>7 the Gap suffers an oscillatory reduction and behaves weak transformation from semiconductor to metallicity.关键词
合金团簇/结构稳定性/金属性/密度泛函理论(DFT)Key words
alloy-cluster/stability/metallicity/density functional theory (DFT)分类
数理科学引用本文复制引用
杨秀德,高钦翔,吴波,张颂..PbnSn(n=1～19)合金团簇的结构稳定性及其半导体-金属性转变[J].原子与分子物理学报,2012,29(3):445-450,6.基金项目
贵州省教育厅自然科学类资助项目(黔教高发[2009]331号) （黔教高发[2009]331号）
遵义市科技研发资金(遵市科合社字[2010]08号) （遵市科合社字[2010]08号）
