Density functional study of Agn-1Y(n=2-10) clusters

被引：0
|
作者：
刘小勇 [1 ]
朱正和 [2 ]
盛勇 [1 ]
机构：
[1] College of Material Science and Engineering,Sichuan University
[2] Institute of Atomic and Molecular Physics,Sichuan University
来源：
Chinese Physics B | 2011年 / 11期
基金：
中国国家自然科学基金;
关键词：
clusters; Agn-1Y; stability; electronic properties;
D O I：
暂无
中图分类号：
O614.122 [银Ag];
学科分类号：
摘要：
Employing the density functional theory,we investigate the lowest-energy geometric,the stable and the electronic properties of Agn-1Y(n = 2-10) clusters in this paper.The structural optimization and the frequency analysis are performed at the B3LYP/LANL2DZ level.Meanwhile,the differences in geometry,stability and electronic properties between Agnand Agn-1Y(n = 2-10) clusters are also studied.The results show that for the doping of the yttrium atoms,the structures and the average binding lengths of the Agnclusters are greatly changed.In addition,the thermodynamic stabilities of the Agnclusters are enhanced generally with the doping of the Y atoms.In addition,the chemical stabilities of the Agn-1Y clusters are still improved compared with that of the three-dimensional Agnclusters.
引用
收藏
页码：176 / 182
页数：7
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