Density functional theory study of Au(n)Mn(n=1-8) clusters
文献类型：期刊论文
| 作者 | D. Die ; X. Y. Kuang ; J. J. Guo ; B. X. Zheng |
| 刊名 | Journal of Physics and Chemistry of Solids
 |
| 出版日期 | 2010 |
| 卷号 | 71期号:5页码:770-775 |
| 关键词 | Nanostructures Ab initio calculations Magnetic properties effective core potentials molecular calculations gold clusters approximation |
| ISSN号 | 0022-3697 |
| 中文摘要 | Equilibrium geometries, relative stabilities, and magnetic properties of small Au(n)Mn (n=1-8) clusters have been investigated using density functional theory at the PW91P86 level. It is found that Mn atoms in the ground state Au(n)Mn isomers tend to occupy the most highly coordinated position and the lowest energy structure of Au(n)Mn clusters with even n is similar to that of pure Au(n+1) clusters, except for n=2. The substitution of Au atom in Au(n+1) cluster by a Mn atom improves the stability of the host clusters. Maximum peaks are observed for Au(n)Mn clusters at n=2, 4 on the size dependence of second-order energy differences and fragmentation energies, implying that the two clusters possess relatively higher stability. The HOMO-LUMO energy gaps of the ground state Au(n)Mn clusters show a pronounced odd-even oscillation with the number of Au atoms, and the energy gap of Au(2)Mn cluster is the biggest among all the clusters. The magnetism calculations indicate that the total magnetic moment of Au Mn cluster, which has a very large magnetic moment in comparison to the pure Au(n+1) cluster, is mainly localized on Mn atom. (C) 2010 Elsevier Ltd. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/31067]  |
| 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. Density functional theory study of Au(n)Mn(n=1-8) clusters[J]. Journal of Physics and Chemistry of Solids,2010,71(5):770-775. |
| APA | D. Die,X. Y. Kuang,J. J. Guo,&B. X. Zheng.(2010).Density functional theory study of Au(n)Mn(n=1-8) clusters.Journal of Physics and Chemistry of Solids,71(5),770-775. |
| MLA | D. Die,et al."Density functional theory study of Au(n)Mn(n=1-8) clusters".Journal of Physics and Chemistry of Solids 71.5(2010):770-775. |
入库方式： OAI收割
来源：金属研究所
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