A DFT study on equilibrium geometries, stabilities, and electronic properties of small bimetallic Na-doped Au (n) (n=1-9) clusters: comparison with pure gold clusters
文献类型：期刊论文
| 作者 | Y. F. Li ; X. Y. Kuang ; A. J. Mao ; Y. Li ; Y. R. Zhao |
| 刊名 | Journal of Molecular Modeling
 |
| 出版日期 | 2012 |
| 卷号 | 18期号:1页码:329-338 |
| 关键词 | Au-Na cluster Density functional theory Geometric configuration Ionization potentials ionization-potentials co oxidation sodium clusters silver photoionization molecules chemistry elements cs |
| ISSN号 | 1610-2940 |
| 中文摘要 | A systematic study on the geometric structures, relative stabilities, and electronic properties of small bimetallic Au (n) Na (n = 1-9) clusters has been performed by means of first-principle density functional theory calculations at the PW91PW91 level. The results show that the optimized ground-state isomers adopt planar structures up to n = 5, and the Na-capped geometries are dominant growth patterns for n = 6-9. Dramatic odd-even alternative behaviors are obtained in the second-order difference of energies, fragmentation energies, highest occupied-lowest unoccupied molecular orbital energy gaps, and chemical hardness for both Au (n) Na and Au (n+1) clusters. It is found that Au5Na and Au-6 have the most enhanced stability. Here, the size evolutions of the theoretical ionization potentials are in agreement with available experimental data, suggesting a good prediction of the lowest energy structures in the present study. In addition, the charge transfer has been analyzed on the basis of natural population analysis. |
| 原文出处 | |
| 公开日期 | 2013-02-05 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/60080]  |
| 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 | Y. F. Li,X. Y. Kuang,A. J. Mao,et al. A DFT study on equilibrium geometries, stabilities, and electronic properties of small bimetallic Na-doped Au (n) (n=1-9) clusters: comparison with pure gold clusters[J]. Journal of Molecular Modeling,2012,18(1):329-338. |
| APA | Y. F. Li,X. Y. Kuang,A. J. Mao,Y. Li,&Y. R. Zhao.(2012).A DFT study on equilibrium geometries, stabilities, and electronic properties of small bimetallic Na-doped Au (n) (n=1-9) clusters: comparison with pure gold clusters.Journal of Molecular Modeling,18(1),329-338. |
| MLA | Y. F. Li,et al."A DFT study on equilibrium geometries, stabilities, and electronic properties of small bimetallic Na-doped Au (n) (n=1-9) clusters: comparison with pure gold clusters".Journal of Molecular Modeling 18.1(2012):329-338. |
入库方式： OAI收割
来源：金属研究所
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