原子与分子物理学报2013，Vol.30Issue(3)：395-400,6.DOI:10.3969/j.issn.1000-0364.2013.03.009
(PbSn)n(n=1～10)合金团簇稳定性及金属性的研究
The structural stability and metallicity of (PbSn)n (n=1 ～ 10) alloy clusters
摘要
Abstract
By using the first-principles calculations based on density functional theory,the evolution of the lowest energy structure,binding energy and electronic structure of (PbSn) n (n=1～10) alloy clusters are comprehensively investigated.It is shown that the same ratio alloy clusters have uniform Magic size with pure Pb、Sn clusters,but their geometry structure characteristic (firstly,the Pb and Sn atoms come into being pure clusters respectively,then they are used to build alloy clusters) is different from homogeneous Pb、Sn clusters,and these configurations of alloy clusters are constructed by loose and close-packed structures at the same time.Moreover,the structural transformation from close packed to layered occurs at the total atom number N=14.These calculations also reveal that the HOMO-LUMO energy gap appears first increased and then decreased,which indicates weak transformation from semiconductor to metallicity.And the Gap is smaller than those of pure Pb、Sn clusters with N=20,which illuminates that the conductivity of same proportion alloy cluster is better than pure cluster in 20 atoms.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
张颂,岳莉,吴波,吴位巍,高钦翔,荆涛..(PbSn)n(n=1～10)合金团簇稳定性及金属性的研究[J].原子与分子物理学报,2013,30(3):395-400,6.基金项目
凯里学院青年基金(Z1236) （Z1236）
贵州省科学技术基金(黔科合J字[2011]2114号) （黔科合J字[2011]2114号）
黔东南州教育质量提升工程项目基金(黔教合人才团队字[2012]06号 （）
黔教合KY字[2012]061号) （）
