Density functional study of structural and electronic properties of bimetallic copper-gold clusters: comparison with pure and doped gold clusters
文献类型：期刊论文
| 作者 | H. Q. Wang ; X. Y. Kuang ; H. F. Li |
| 刊名 | Physical Chemistry Chemical Physics
 |
| 出版日期 | 2010 |
| 卷号 | 12期号:19页码:5156-5165 |
| 关键词 | effective core potentials ion mobility measurements coinage metal-clusters molecular calculations photoelectron-spectroscopy ionization-potentials nanostructures transition anions nanoparticles |
| ISSN号 | 1463-9076 |
| 中文摘要 | The geometrical structures, relative stabilities, and electronic properties of small bare gold clusters Au(n)(lambda) and bimetallic complexes of bare metal clusters with one copper atom Au(n-1)Cu(lambda) (charge lambda = 0, + 1, -1; 2 <= n <= 9) have been systematically investigated by means of first-principles density functional calculations at the B3LYP level. The results show that the most stable isomers have a planar structure and resemble pure gold clusters in shape, and no three-dimensional isomers were obtained for neutral and anionic doped gold clusters. However, the geometries of Au(n-1)Cu(+) are found to undergo a structural change from two dimensional to three dimensional when the cluster contains 7 atoms. The calculated dissociation energy and second difference energy as a function of the cluster size exhibit a pronounced even-odd alternation phenomenon. Ionization potentials and electron detachment energies (both vertical and adiabatic) of Au(n)(lambda) and Au(n-1)Cu(lambda) clusters are discussed and compared with available experimental results. A good agreement between experimental and theoretical results suggests good prediction of the lowest energy structures for all clusters calculated in the present study. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/31497]  |
| 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 | H. Q. Wang,X. Y. Kuang,H. F. Li. Density functional study of structural and electronic properties of bimetallic copper-gold clusters: comparison with pure and doped gold clusters[J]. Physical Chemistry Chemical Physics,2010,12(19):5156-5165. |
| APA | H. Q. Wang,X. Y. Kuang,&H. F. Li.(2010).Density functional study of structural and electronic properties of bimetallic copper-gold clusters: comparison with pure and doped gold clusters.Physical Chemistry Chemical Physics,12(19),5156-5165. |
| MLA | H. Q. Wang,et al."Density functional study of structural and electronic properties of bimetallic copper-gold clusters: comparison with pure and doped gold clusters".Physical Chemistry Chemical Physics 12.19(2010):5156-5165. |
入库方式： OAI收割
来源：金属研究所
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