Geometries, stabilities, and electronic properties of gold-magnesium (AunMg) bimetallic clusters

doi:10.1016/j.physleta.2011.03.036

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	Geometries, stabilities, and electronic properties of gold-magnesium (AunMg) bimetallic clusters
	Li, Yan-Fang 1; Kuang, Xiao-Yu 1,3; Wang, Su-Juan 1; Li, Yang 2; Zhao, Ya-Ru 1
刊名	PHYSICS LETTERS A
	2011-05-02
卷号	375 期号:18 页码:1877-1882
关键词	AunMg cluster Density functional theory Relative stability Natural population analysis
ISSN号	0375-9601
DOI	10.1016/j.physleta.2011.03.036
通讯作者	Kuang, Xiao-Yu(scu_kuang@163.com)
英文摘要	The geometrical structures, relative stabilities, and electronic properties of bimetallic AunMg (n = 1-8) clusters have been systematically investigated by means of first-principle density functional theory. The results show that the ground-state isomers have planar structures for n = 1-7. Here, the calculated fragmentation energies, the second-order difference of energies, the highest occupied-lowest unoccupied molecular orbital energy gaps, and the hardness exhibit a pronounced odd-even alternation, manifesting that the clusters, especially Au2Mg, with even-number gold atoms have a higher relative stability. On the basis of natural population analysis, the charge transfer and magnetic moment are also discussed. (C) 2011 Elsevier B.V. All rights reserved.
资助项目	Education Ministry of China[20050610011] ; National Natural Science Foundation of China[10774103] ; National Natural Science Foundation of China[10974138]
WOS研究方向	Physics
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000290597900007
资助机构	Education Ministry of China ; National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/103556]
专题	金属研究所_中国科学院金属研究所
通讯作者	Kuang, Xiao-Yu
作者单位	1.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 2.Sichuan Univ, Dept Optoelect Sci & Technol, 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	Li, Yan-Fang,Kuang, Xiao-Yu,Wang, Su-Juan,et al. Geometries, stabilities, and electronic properties of gold-magnesium (AunMg) bimetallic clusters[J]. PHYSICS LETTERS A,2011,375(18):1877-1882.
APA	Li, Yan-Fang,Kuang, Xiao-Yu,Wang, Su-Juan,Li, Yang,&Zhao, Ya-Ru.(2011).Geometries, stabilities, and electronic properties of gold-magnesium (AunMg) bimetallic clusters.PHYSICS LETTERS A,375(18),1877-1882.
MLA	Li, Yan-Fang,et al."Geometries, stabilities, and electronic properties of gold-magnesium (AunMg) bimetallic clusters".PHYSICS LETTERS A 375.18(2011):1877-1882.