Geometries, stabilities, and magnetic properties of Cr@Au(n) (n = 1-8) clusters: Density functional theory study
文献类型：期刊论文
| 作者 | D. Die ; X. Y. Kuang ; J. J. Guo ; B. X. Zheng |
| 刊名 | Physica a-Statistical Mechanics and Its Applications
 |
| 出版日期 | 2010 |
| 卷号 | 389期号:22页码:5216-5222 |
| 关键词 | Au(n)Cr clusters Geometrical structure Relative stability Magnetic property effective core potentials molecular calculations approximation gold |
| ISSN号 | 0378-4371 |
| 中文摘要 | The geometries, stabilities, and magnetic properties of Cr@Au(n) (n = 1-8) clusters have been studied by means of a density functional method PW91P86 and a LanL2DZ basis set. It is found that the Cr atom in the lowest energy Cr@Au(n) isomers tend to occupy the most highly coordinated position and the ground state configuration of the Cr@Au(n) clusters favor a planar structure, except for n = 1. Maximum peaks are observed for the ground state Cr@Au(n) clusters at n = 1, 5 on the size dependence of second-order energy differences, fragmentation energies, and HOMO-LUMO energy gaps, implying that the AuCr and Au(5)Cr clusters are magic clusters with relatively higher chemical stability. The magnetism calculations for the most stable Cr@Au(n) clusters, which have a charge transfer from chromium atom to gold atoms, demonstrate that the total magnetic moment of the clusters is mainly localized on the Cr atom. (C) 2010 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/321006/31066]  |
| 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 | D. Die,X. Y. Kuang,J. J. Guo,et al. Geometries, stabilities, and magnetic properties of Cr@Au(n) (n = 1-8) clusters: Density functional theory study[J]. Physica a-Statistical Mechanics and Its Applications,2010,389(22):5216-5222. |
| APA | D. Die,X. Y. Kuang,J. J. Guo,&B. X. Zheng.(2010).Geometries, stabilities, and magnetic properties of Cr@Au(n) (n = 1-8) clusters: Density functional theory study.Physica a-Statistical Mechanics and Its Applications,389(22),5216-5222. |
| MLA | D. Die,et al."Geometries, stabilities, and magnetic properties of Cr@Au(n) (n = 1-8) clusters: Density functional theory study".Physica a-Statistical Mechanics and Its Applications 389.22(2010):5216-5222. |
入库方式： OAI收割
来源：金属研究所
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