Density functional theory study of neutral AlS_n（n=2-9） clusters

被引：0

作者：

李听昕 ^{[1
,2
]}

王林 ^{[1
,2
]}

王飞 ^{[1
,2
]}

陈军 ^{[1
,2
]}

姜振益 ^{[1
]}

李莉莎 ^{[2
]}

机构：

[1] Institute of Modern Physics,Northwest University

[2] Department of Physics,Northwest University

来源：

Chinese Physics B | 2011年 / 03期

关键词：

aluminum sulfur clusters; density functional theory; structure and stability; energy;

D O I：

暂无

中图分类号：

O561 [分子物理学];

学科分类号：

070203 ; 1406 ;

摘要：

This paper investigates the geometrical structures and relative stabilities of neutral AlS n(n = 2-9) using the density functional theory.Structural optimisation and frequency analysis are performed at the B3LYP/6-311G(d) level.The ground state structures of the AlS n show that the sulfur atoms prefer not only to evenly distribute on both sides of the aluminum atom but also to form stable structures in AlS n clusters.The structures of pure S n are fundamentally changed due to the doping of the Al atom.The fragmentation energies and the second-order energy differences are calculated and discussed.Among neutral AlS n(n = 2-9) clusters,AlS 4 and AlS 6 are the most stable.

引用

页码：139 / 146

页数：8