Geometries, stabilities, and electronic properties of Pt-group-doped gold clusters, their relationship to cluster size, and comparison with pure gold clusters
文献类型：期刊论文
| 作者 | S. J. Wang ; X. Y. Kuang ; C. Lu ; Y. F. Li ; Y. R. Zhao |
| 刊名 | Physical Chemistry Chemical Physics
 |
| 出版日期 | 2011 |
| 卷号 | 13期号:21页码:10119-10130 |
| 关键词 | effective core potentials density-functional theory ab-initio molecular calculations photoelectron-spectroscopy au ni alloys anions cu |
| ISSN号 | 1463-9076 |
| 中文摘要 | A systematic study of bimetallic Au(n)M(2) (n = 1-6, M = Ni, Pd, and Pt) clusters is performed by using density functional theory at the B3LYP level. The geometric structures, relative stabilities, HOMO-LUMO gaps, natural charges and electronic magnetic moments of these clusters are investigated, and compared with pure gold clusters. The results indicate that the properties of Au(n)M(2) clusters for n = 1-3 diverge more from pure gold clusters, while those for n = 4-6 show good agreement with Au(n) clusters. The dissociation energies, the second-order difference of energies, and HOMO-LUMO energy gaps, exhibiting an odd-even alternation, indicate that the Au(4)M(2) clusters are the most stable structures for Au(n)M(2) (n = 1-6, M = Ni, Pd, and Pt) clusters. Moreover, we predict that the average atomic binding energies of these clusters should tend to a limit in the range 1.56-2.00 eV. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/30741]  |
| 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 | S. J. Wang,X. Y. Kuang,C. Lu,et al. Geometries, stabilities, and electronic properties of Pt-group-doped gold clusters, their relationship to cluster size, and comparison with pure gold clusters[J]. Physical Chemistry Chemical Physics,2011,13(21):10119-10130. |
| APA | S. J. Wang,X. Y. Kuang,C. Lu,Y. F. Li,&Y. R. Zhao.(2011).Geometries, stabilities, and electronic properties of Pt-group-doped gold clusters, their relationship to cluster size, and comparison with pure gold clusters.Physical Chemistry Chemical Physics,13(21),10119-10130. |
| MLA | S. J. Wang,et al."Geometries, stabilities, and electronic properties of Pt-group-doped gold clusters, their relationship to cluster size, and comparison with pure gold clusters".Physical Chemistry Chemical Physics 13.21(2011):10119-10130. |
入库方式： OAI收割
来源：金属研究所
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