| Density functional theory study of AunMn(n=1-8) clusters | |
| Die Dong1,2; Kuang Xiao-Yu2,3; Guo Jian-Jun1; Zheng Ben-Xia1 | |
| 通讯作者 | Die Dong(science_dd@163.com) |
| 2010-05-01 | |
| 发表期刊 | JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
 |
| ISSN | 0022-3697 |
| 卷号 | 71期号:5页码:770-775 |
| 摘要 | Equilibrium geometries, relative stabilities, and magnetic properties of small AunMn (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 AunMn isomers tend to occupy the most highly coordinated position and the lowest energy structure of AunMn clusters with even n is similar to that of pure Aun+1 clusters, except for n=2. The substitution of Au atom in Aun+1 cluster by a Mn atom improves the stability of the host clusters. Maximum peaks are observed for AunMn 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 AunMn clusters show a pronounced odd-even oscillation with the number of Au atoms, and the energy gap of Au2Mn 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 Aun+1 cluster, is mainly localized on Mn atom. (C) 2010 Elsevier Ltd. All rights reserved. |
| 关键词 | Nanostructures Ab initio calculations Magnetic properties |
| 资助者 | Xihua University ; Education Department of Sichuan Province |
| DOI | 10.1016/j.jpcs.2010.01.015 |
| 收录类别 | SCI |
| 语种 | 英语 |
| 资助项目 | Xihua University[Zg0723304] ; Education Department of Sichuan Province[2006B042] |
| WOS研究方向 | Chemistry ; Physics |
| WOS类目 | Chemistry, Multidisciplinary ; Physics, Condensed Matter |
| WOS记录号 | WOS:000277548000010 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.imr.ac.cn/handle/321006/102514 |
| 专题 | 中国科学院金属研究所 |
| 通讯作者 | Die Dong |
| 作者单位 | 1.Xihua Univ, Sch Phys & Chem, Chengdu 610039, Peoples R China 2.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, 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. Density functional theory study of AunMn(n=1-8) clusters[J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS,2010,71(5):770-775. |
| APA | Die Dong,Kuang Xiao-Yu,Guo Jian-Jun,&Zheng Ben-Xia.(2010).Density functional theory study of AunMn(n=1-8) clusters.JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS,71(5),770-775. |
| MLA | Die Dong,et al."Density functional theory study of AunMn(n=1-8) clusters".JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 71.5(2010):770-775. |
| 条目包含的文件 | 条目无相关文件。 | |||||
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