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

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	Density functional theory study of Au(n)Mn(n=1-8) clusters
	D. Die; X. Y. Kuang; J. J. Guo; B. X. Zheng
	2010
发表期刊	Journal of Physics and Chemistry of Solids
ISSN	0022-3697
卷号	71 期号:5 页码:770-775
摘要	Equilibrium geometries, relative stabilities, and magnetic properties of small Au(n)Mn (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 Au(n)Mn isomers tend to occupy the most highly coordinated position and the lowest energy structure of Au(n)Mn clusters with even n is similar to that of pure Au(n+1) clusters, except for n=2. The substitution of Au atom in Au(n+1) cluster by a Mn atom improves the stability of the host clusters. Maximum peaks are observed for Au(n)Mn 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 Au(n)Mn clusters show a pronounced odd-even oscillation with the number of Au atoms, and the energy gap of Au(2)Mn 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 Au(n+1) cluster, is mainly localized on Mn atom. (C) 2010 Elsevier Ltd. 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 scu_kxy@163.com
关键词	Nanostructures Ab Initio Calculations Magnetic Properties Effective Core Potentials Molecular Calculations Gold Clusters Approximation
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31067
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. Density functional theory study of Au(n)Mn(n=1-8) clusters[J]. Journal of Physics and Chemistry of Solids,2010,71(5):770-775.
APA	D. Die,X. Y. Kuang,J. J. Guo,&B. X. Zheng.(2010).Density functional theory study of Au(n)Mn(n=1-8) clusters.Journal of Physics and Chemistry of Solids,71(5),770-775.
MLA	D. Die,et al."Density functional theory study of Au(n)Mn(n=1-8) clusters".Journal of Physics and Chemistry of Solids 71.5(2010):770-775.