Density functional theory study of AunMn(n=1-8) clusters

doi:10.1016/j.jpcs.2010.01.015

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	Density functional theory study of AunMn(n=1-8) clusters
	Die Dong 1,3; Kuang Xiao-Yu 2,3; Guo Jian-Jun 1; Zheng Ben-Xia 1
刊名	JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
	2010-05-01
卷号	71 期号:5 页码:770-775
关键词	Nanostructures Ab initio calculations Magnetic properties
ISSN号	0022-3697
DOI	10.1016/j.jpcs.2010.01.015
通讯作者	Die Dong(science_dd@163.com)
英文摘要	Equilibrium geometries, relative stabilities, and magnetic properties of small AunMn (n=1-8) clusters have been investigated using density functional theory at the PW91P86 level. It is found that Mn atoms in the ground state AunMn isomers tend to occupy the most highly coordinated position and the lowest energy structure of AunMn clusters with even n is similar to that of pure Aun+1 clusters, except for n=2. The substitution of Au atom in Aun+1 cluster by a Mn atom improves the stability of the host clusters. Maximum peaks are observed for AunMn clusters at n=2, 4 on the size dependence of second-order energy differences and fragmentation energies, implying that the two clusters possess relatively higher stability. The HOMO-LUMO energy gaps of the ground state AunMn clusters show a pronounced odd-even oscillation with the number of Au atoms, and the energy gap of Au2Mn cluster is the biggest among all the clusters. The magnetism calculations indicate that the total magnetic moment of Au Mn cluster, which has a very large magnetic moment in comparison to the pure Aun+1 cluster, is mainly localized on Mn atom. (C) 2010 Elsevier Ltd. All rights reserved.
资助项目	Xihua University[Zg0723304] ; Education Department of Sichuan Province[2006B042]
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000277548000010
资助机构	Xihua University ; Education Department of Sichuan Province
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/102513]
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. Density functional theory study of AunMn(n=1-8) clusters[J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS,2010,71(5):770-775.
APA	Die Dong,Kuang Xiao-Yu,Guo Jian-Jun,&Zheng Ben-Xia.(2010).Density functional theory study of AunMn(n=1-8) clusters.JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS,71(5),770-775.
MLA	Die Dong,et al."Density functional theory study of AunMn(n=1-8) clusters".JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 71.5(2010):770-775.