Geometries, stabilities, and electronic properties of gold-magnesium (Au(n)Mg) bimetallic clusters

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	Geometries, stabilities, and electronic properties of gold-magnesium (Au(n)Mg) bimetallic clusters
	Y. F. Li; X. Y. Kuang; S. J. Wang; Y. Li; Y. R. Zhao
	2011
发表期刊	Physics Letters A
ISSN	0375-9601
卷号	375 期号:18 页码:1877-1882
摘要	The geometrical structures, relative stabilities, and electronic properties of bimetallic Au(n)Mg (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 Au(2)Mg, 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.
部门归属	[li, yan-fang; kuang, xiao-yu; wang, su-juan; zhao, ya-ru] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [li, yang] sichuan univ, dept optoelect sci & technol, chengdu 610065, peoples r china. [kuang, xiao-yu] acad sinica, int ctr mat phys, shenyang 110016, peoples r china.;kuang, xy (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;scu_kuang@163.com
关键词	Au(n)Mg Cluster Density Functional Theory Relative Stability Natural Population Analysis Density-functional Theory Co Oxidation Ionization-potentials Supported Gold Chemistry Spectroscopy Molecules Elements Sodium Anions
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/30491
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. F. Li,X. Y. Kuang,S. J. Wang,et al. Geometries, stabilities, and electronic properties of gold-magnesium (Au(n)Mg) bimetallic clusters[J]. Physics Letters A,2011,375(18):1877-1882.
APA	Y. F. Li,X. Y. Kuang,S. J. Wang,Y. Li,&Y. R. Zhao.(2011).Geometries, stabilities, and electronic properties of gold-magnesium (Au(n)Mg) bimetallic clusters.Physics Letters A,375(18),1877-1882.
MLA	Y. F. Li,et al."Geometries, stabilities, and electronic properties of gold-magnesium (Au(n)Mg) bimetallic clusters".Physics Letters A 375.18(2011):1877-1882.