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

doi:10.1016/j.physa.2010.07.019

CORC > 金属研究所 > 中国科学院金属研究所

	Geometries, stabilities, and magnetic properties of Cr@Au-n (n = 1-8) clusters: Density functional theory study
	Die Dong 1,3; Kuang Xiao-Yu 2,3; Guo Jian-Jun 1; Zheng Ben-Xia 1
刊名	PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS
	2010-11-15
卷号	389 期号:22 页码:5216-5222
关键词	AunCr clusters Geometrical structure Relative stability Magnetic property
ISSN号	0378-4371
DOI	10.1016/j.physa.2010.07.019
通讯作者	Die Dong(science_dd@163.com)
英文摘要	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 Au5Cr 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.
资助项目	Xihua University[Zg0723304]
WOS研究方向	Physics
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000283405300011
资助机构	Xihua University
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/102534]
专题	金属研究所_中国科学院金属研究所
通讯作者	Die Dong
作者单位	1.Xihua Univ, Sch Phys & Chem, Chengdu 610039, Peoples R China 2.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China 3.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
推荐引用方式 GB/T 7714	Die Dong,Kuang Xiao-Yu,Guo Jian-Jun,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	Die Dong,Kuang Xiao-Yu,Guo Jian-Jun,&Zheng Ben-Xia.(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	Die Dong,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.