First-principle study of Au(n)Fe (n=1-7) 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 Molecular Structure-Theochem
 |
| 出版日期 | 2009 |
| 卷号 | 902期号:1-3页码:54-58 |
| 关键词 | Au(n)Fe clusters Geometrical structure Relative stability Magnetic moment Density functional method density |
| ISSN号 | 0166-1280 |
| 中文摘要 | The geometrical structures, relative stabilities, and magnetic moments of iron-doped gold clusters, Au(n)Fe (n = 1-7), have been investigated using density functional method B3LYP and LanL2DZ basis set. Many low-lying isomers of the AunFe clusters are obtained along with their electronic states. The results show that the ground-state Au(n)Fe isomers possess a linear structure for n = 1-2 and a planar structure for n = 3-7. The relative stabilities of Au(n)Fe clusters for the ground-state structures are analyzed based on the averaged binding energies, fragmentation energies, second-order difference of energies, and HOMO-LUMO energy gaps. It is found that the Au(2)Fe and Au(4)Fe clusters are magic clusters with high chemical stability. The magnetic moment calculations for the ground-state Au(n)Fe clusters, which are magnetic, indicate that the total magnetic moment of the clusters is mainly localized on the Fe atom and two magic clusters are larger in total magnetic moments than others. (C) 2009 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/321006/31865]  |
| 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. First-principle study of Au(n)Fe (n=1-7) clusters[J]. Journal of Molecular Structure-Theochem,2009,902(1-3):54-58. |
| APA | D. Die,X. Y. Kuang,J. J. Guo,&B. X. Zheng.(2009).First-principle study of Au(n)Fe (n=1-7) clusters.Journal of Molecular Structure-Theochem,902(1-3),54-58. |
| MLA | D. Die,et al."First-principle study of Au(n)Fe (n=1-7) clusters".Journal of Molecular Structure-Theochem 902.1-3(2009):54-58. |
入库方式： OAI收割
来源：金属研究所
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