Geometrical, electronic, and magnetic properties of small AunSc (n=1-8) clusters
文献类型：期刊论文
| 作者 | Die Dong1,2; Kuang Xiao-Yu1,3; Zhu Bing2; Guo Jian-Jun2 |
| 刊名 | PHYSICA B-CONDENSED MATTER
 |
| 出版日期 | 2011-09-01 |
| 卷号 | 406期号:17页码:3160-3165 |
| 关键词 | AunSc cluster Geometrical structure Electronic and magnetic property |
| ISSN号 | 0921-4526 |
| DOI | 10.1016/j.physb.2011.05.002 |
| 通讯作者 | Die Dong(science_dd@163.com) |
| 英文摘要 | Geometrical, electronic, and magnetic properties of the Sc-doped gold clusters, AunSc (n=1-8), have been studied using the density-functional theory within the generalized gradient approximation. An extensive structural search shows that the Sc atom in low-energy AunSc isomers tends to occupy the most highly coordinated position. The substitution of a Sc atom for an Au atom in the Aun+1 cluster markedly changes the structure of the host cluster. Moreover, we confirm that the ground-state Au6Sc cluster has a distortion to a lower D-2h symmetry. The relative stabilities and electronic properties of the lowest-energy AunSc clusters are analyzed based on the averaged binding energies, second-order energy differences, fragmentation energies, chemical hardnesses, and HOMO-LUMO gaps. It is found that the magic Au3Sc cluster can be perceived as a superatom with high chemical stability and its HOMO-LUMO gap is larger than that of the closed-shell Zr@Au-14 cluster. The high symmetry and spin multiplicity of the Au3Sc and Au6Sc clusters are responsible for their large vertical ionization potential and electron affinity. The magnetism calculations indicate that the magnetic moment of the Sc atom in the ground-state AunSc (n=2-8) clusters gradually decreases for even n and is completely quenched for odd n. (C) 2011 Elsevier B.V. All rights reserved. |
| 资助项目 | Education Department of Sichuan Province[2006B042] ; National Natural Science Found of China[10774103] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000293030100008 |
| 出版者 | ELSEVIER SCIENCE BV |
| 资助机构 | Education Department of Sichuan Province ; National Natural Science Found of China |
| 源URL | [http://ir.imr.ac.cn/handle/321006/104071]  |
| 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.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China 2.Xihua Univ, Sch Phys & Chem, 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,Zhu Bing,et al. Geometrical, electronic, and magnetic properties of small AunSc (n=1-8) clusters[J]. PHYSICA B-CONDENSED MATTER,2011,406(17):3160-3165. |
| APA | Die Dong,Kuang Xiao-Yu,Zhu Bing,&Guo Jian-Jun.(2011).Geometrical, electronic, and magnetic properties of small AunSc (n=1-8) clusters.PHYSICA B-CONDENSED MATTER,406(17),3160-3165. |
| MLA | Die Dong,et al."Geometrical, electronic, and magnetic properties of small AunSc (n=1-8) clusters".PHYSICA B-CONDENSED MATTER 406.17(2011):3160-3165. |
入库方式： OAI收割
来源：金属研究所
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