Geometries, stabilities, and electronic properties of gold-magnesium (AunMg) bimetallic clusters | |
Li, Yan-Fang1; Kuang, Xiao-Yu1,3; Wang, Su-Juan1; Li, Yang2; Zhao, Ya-Ru1 | |
刊名 | PHYSICS LETTERS A
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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. |
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