Geometries, stabilities, and magnetic properties of Cr@Au(n) (n = 1-8) clusters: Density functional theory study

IMR OpenIR

	Geometries, stabilities, and magnetic properties of Cr@Au(n) (n = 1-8) clusters: Density functional theory study
	D. Die; X. Y. Kuang; J. J. Guo; B. X. Zheng
	2010
发表期刊	Physica a-Statistical Mechanics and Its Applications
ISSN	0378-4371
卷号	389 期号:22 页码:5216-5222
摘要	The geometries, stabilities, and magnetic properties of Cr@Au(n) (n = 1-8) clusters have been studied by means of a density functional method PW91P86 and a LanL2DZ basis set. It is found that the Cr atom in the lowest energy Cr@Au(n) isomers tend to occupy the most highly coordinated position and the ground state configuration of the Cr@Au(n) clusters favor a planar structure, except for n = 1. Maximum peaks are observed for the ground state Cr@Au(n) clusters at n = 1, 5 on the size dependence of second-order energy differences, fragmentation energies, and HOMO-LUMO energy gaps, implying that the AuCr and Au(5)Cr clusters are magic clusters with relatively higher chemical stability. The magnetism calculations for the most stable Cr@Au(n) clusters, which have a charge transfer from chromium atom to gold atoms, demonstrate that the total magnetic moment of the clusters is mainly localized on the Cr atom. (C) 2010 Elsevier B.V. All rights reserved.
部门归属	[die dong; guo jian-jun; zheng ben-xia] xihua univ, sch phys & chem, chengdu 610039, peoples r china. [die dong; kuang xiao-yu] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [kuang xiao-yu] acad sinica, int ctr mat phys, shenyang 110016, peoples r china.;die, d (reprint author), xihua univ, sch phys & chem, chengdu 610039, peoples r china;science_dd@163.com
关键词	Au(n)Cr Clusters Geometrical Structure Relative Stability Magnetic Property Effective Core Potentials Molecular Calculations Approximation Gold
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31066
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	D. Die,X. Y. Kuang,J. J. Guo,et al. Geometries, stabilities, and magnetic properties of Cr@Au(n) (n = 1-8) clusters: Density functional theory study[J]. Physica a-Statistical Mechanics and Its Applications,2010,389(22):5216-5222.
APA	D. Die,X. Y. Kuang,J. J. Guo,&B. X. Zheng.(2010).Geometries, stabilities, and magnetic properties of Cr@Au(n) (n = 1-8) clusters: Density functional theory study.Physica a-Statistical Mechanics and Its Applications,389(22),5216-5222.
MLA	D. Die,et al."Geometries, stabilities, and magnetic properties of Cr@Au(n) (n = 1-8) clusters: Density functional theory study".Physica a-Statistical Mechanics and Its Applications 389.22(2010):5216-5222.