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

IMR OpenIR

	Geometries, stabilities, and magnetic properties of Cr@Au-n (n = 1-8) clusters: Density functional theory study
	Die Dong 1,2; Kuang Xiao-Yu 2,3; Guo Jian-Jun 1; Zheng Ben-Xia 1
通讯作者	Die Dong(science_dd@163.com)
	2010-11-15
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 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.
关键词	AunCr clusters Geometrical structure Relative stability Magnetic property
资助者	Xihua University
DOI	10.1016/j.physa.2010.07.019
收录类别	SCI
语种	英语
资助项目	Xihua University[Zg0723304]
WOS研究方向	Physics
WOS类目	Physics, Multidisciplinary
WOS记录号	WOS:000283405300011
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：11[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/102535
专题	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.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 3.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, 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.