| First-principle study of AunFe (n=1-7) clusters | |
| Die Dong1,2; Kuang Xiao-Yu1,3; Guo Jian-Jun2; Zheng Ben-Xia2 | |
| 通讯作者 | Kuang Xiao-Yu(scu_kxy@163.com) |
| 2009-05-30 | |
| 发表期刊 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| ISSN | 0166-1280 |
| 卷号 | 902期号:1-3页码:54-58 |
| 摘要 | The geometrical structures, relative stabilities, and magnetic moments of iron-doped gold clusters, AunFe (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 AunFe isomers possess a linear structure for n = 1-2 and a planar structure for n = 3-7. The relative stabilities of AunFe 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 Au2Fe and Au4Fe clusters are magic clusters with high chemical stability. The magnetic moment calculations for the ground-state AunFe 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. |
| 关键词 | AunFe clusters Geometrical structure Relative stability Magnetic moment Density functional method |
| 资助者 | Education Department of Sichuan Province ; Xihua University ; National Natural Science Foundation of China |
| DOI | 10.1016/j.theochem.2009.02.009 |
| 收录类别 | SCI |
| 语种 | 英语 |
| 资助项目 | Education Department of Sichuan Province[200613042] ; Xihua University[Zg0723304] ; National Natural Science Foundation of China[10774103] |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Physical |
| WOS记录号 | WOS:000265804300008 |
| 出版者 | ELSEVIER SCIENCE BV |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.imr.ac.cn/handle/321006/96492 |
| 专题 | 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.Xihua Univ, Inst Appl Phys, Chengdu 610039, Peoples R China 3.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China |
| 推荐引用方式 GB/T 7714 | Die Dong,Kuang Xiao-Yu,Guo Jian-Jun,et al. First-principle study of AunFe (n=1-7) clusters[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2009,902(1-3):54-58. |
| APA | Die Dong,Kuang Xiao-Yu,Guo Jian-Jun,&Zheng Ben-Xia.(2009).First-principle study of AunFe (n=1-7) clusters.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,902(1-3),54-58. |
| MLA | Die Dong,et al."First-principle study of AunFe (n=1-7) clusters".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 902.1-3(2009):54-58. |
| 条目包含的文件 | 条目无相关文件。 | |||||
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