Geometries, stabilities, and electronic properties of gold-magnesium (Au(n)Mg) bimetallic clusters
文献类型：期刊论文
| 作者 | Y. F. Li ; X. Y. Kuang ; S. J. Wang ; Y. Li ; Y. R. Zhao |
| 刊名 | Physics Letters A
 |
| 出版日期 | 2011 |
| 卷号 | 375期号:18页码:1877-1882 |
| 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 |
| ISSN号 | 0375-9601 |
| 中文摘要 | 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. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/30491]  |
| 专题 | 金属研究所_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. |
入库方式： OAI收割
来源：金属研究所
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