Ab initio study of small AunPd- (n=1-5) cluster anions

被引：10
|
作者：
Guo, Jian-Jun [1 ]
Shi, Jian
Yang, Jian
Die, Dong
机构：
[1] Xihua Univ, Inst Phys Appl, Chengdu 610039, Peoples R China
[2] Xihua Univ, Sch Math & Comp Engn, Chengdu 610039, Peoples R China
来源：
PHYSICA B-CONDENSED MATTER | 2007年 / 393卷 / 1-2期
关键词：
Au-Pd cluster anions; geometrical configuration; ab initio method;
D O I：
10.1016/j.physb.2007.01.025
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Ab initio method based on density-functional theory has been used to investigate the AunPd- (n = 1-5) cluster anions. The possible stable geometrical configurations with their electronic states are determined, and the energy gaps between the HOMO and LUMO of the ground states are investigated. Our results show that the one excess electron is strong enough to modify the known growth pattern of the neutral AunPd clusters, and indicate that the larger is the AunPd cluster, the smaller are the distortions by the one excess electron. (c) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码：363 / 367
页数：5
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