Density-functional theory study of structural and electronic properties of Ben+1 and BenLi (n=2-12) clusters

被引：7

作者：

Lei, Xue-Ling ^{[1
]}

Zhao, Wen-He ^{[2
]}

Ge, Gui-Xian ^{[2
]}

Yang, Zhi ^{[2
]}

Yan, Yu-Li ^{[2
]}

Luo, You-Hua ^{[2
,3
]}

机构：

[1] Xinjiang Normal Univ, Sch Maths Phys & Informat Sci, Urumqi 830054, Peoples R China

[2] Henan Univ, Inst Theoret Phys, Kaifeng 475004, Peoples R China

[3] E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2008年 / 403卷 / 04期

基金：

中国国家自然科学基金;

关键词：

clusters; density-functional theory; doping; geometrical structure; stability; polarizability;

D O I：

10.1016/j.physb.2007.09.069

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The equilibrium geometries, stabilities and electronic properties of Ben+1 and BenLi (n = 2-12) clusters have been systematically investigated by using the density-functional approach at B3LYP/6-31G(d) level. The resulting geometries show that Li prefers to be on the periphery of Be clusters. We also report polarizabilities for both series of Ben+1 and BenLi clusters. Our calculations demonstrate that Li impurity increases the polarizabilities of Ben+1 clusters. (C) 2007 Elsevier B.V. All rights reserved.

引用

页码：653 / 659

页数：7

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