Geometrical, electronic, and magnetic properties of small Au(n)Sc (n=1-8) clusters
文献类型：期刊论文
| 作者 | D. Die ; X. Y. Kuang ; B. Zhu ; J. J. Guo |
| 刊名 | Physica B-Condensed Matter
 |
| 出版日期 | 2011 |
| 卷号 | 406期号:17页码:3160-3165 |
| 关键词 | Au(n)Sc cluster Geometrical structure Electronic and magnetic property effective core potentials molecular calculations gold clusters oxidation catalysts |
| ISSN号 | 0921-4526 |
| 中文摘要 | Geometrical, electronic, and magnetic properties of the Sc-doped gold clusters, Au(n)Sc (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 Au(n)Sc isomers tends to occupy the most highly coordinated position. The substitution of a Sc atom for an Au atom in the Au(n+1) cluster markedly changes the structure of the host cluster. Moreover, we confirm that the ground-state Au(6)Sc cluster has a distortion to a lower D(2h) symmetry. The relative stabilities and electronic properties of the lowest-energy Au(n)Sc 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 Au(3)Sc 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 Au(3)Sc and Au(6)Sc 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 Au(n)Sc (n=2-8) clusters gradually decreases for even n and is completely quenched for odd n. (C) 2011 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/321006/30301]  |
| 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,B. Zhu,et al. Geometrical, electronic, and magnetic properties of small Au(n)Sc (n=1-8) clusters[J]. Physica B-Condensed Matter,2011,406(17):3160-3165. |
| APA | D. Die,X. Y. Kuang,B. Zhu,&J. J. Guo.(2011).Geometrical, electronic, and magnetic properties of small Au(n)Sc (n=1-8) clusters.Physica B-Condensed Matter,406(17),3160-3165. |
| MLA | D. Die,et al."Geometrical, electronic, and magnetic properties of small Au(n)Sc (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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