Density functional theory study of AunMn(n=1-8) clusters
文献类型：期刊论文
| 作者 | Die Dong2,3; Kuang Xiao-Yu1,3; Guo Jian-Jun2; Zheng Ben-Xia2 |
| 刊名 | JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
 |
| 出版日期 | 2010-05-01 |
| 卷号 | 71期号:5页码:770-775 |
| 关键词 | Nanostructures Ab initio calculations Magnetic properties |
| ISSN号 | 0022-3697 |
| DOI | 10.1016/j.jpcs.2010.01.015 |
| 通讯作者 | Die Dong(science_dd@163.com) |
| 英文摘要 | 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. |
| 资助项目 | Xihua University[Zg0723304] ; Education Department of Sichuan Province[2006B042] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000277548000010 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 资助机构 | Xihua University ; Education Department of Sichuan Province |
| 源URL | [http://ir.imr.ac.cn/handle/321006/102515]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Die Dong |
| 作者单位 | 1.Acad Sinica, Int Ctr Mat Phys, Shenyang 110016, Peoples R China 2.Xihua Univ, Sch Phys & Chem, Chengdu 610039, Peoples R China 3.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, 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. |
入库方式： OAI收割
来源：金属研究所
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