Geometries, stabilities, and electronic properties of gold-magnesium (AunMg) bimetallic clusters
文献类型：期刊论文
| 作者 | Li, Yan-Fang1; Kuang, Xiao-Yu1,3; Wang, Su-Juan1; Li, Yang2; Zhao, Ya-Ru1 |
| 刊名 | PHYSICS LETTERS A
 |
| 出版日期 | 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 |
| WOS记录号 | WOS:000290597900007 |
| 出版者 | ELSEVIER SCIENCE BV |
| 资助机构 | Education Ministry of China ; National Natural Science Foundation of China |
| 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. |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。