Structural, Electronic, and Magnetic Properties of Gold Cluster Anions Doped with Zinc: Au(n)Zn(-) (2 <= n <= 10)
文献类型：期刊论文
| 作者 | H. Q. Wang ; X. Y. Kuang ; H. F. Li |
| 刊名 | Journal of Physical Chemistry A
 |
| 出版日期 | 2009 |
| 卷号 | 113期号:51页码:14022-14028 |
| 关键词 | effective core potentials density-functional calculations ion mobility measurements molecular calculations photoelectron-spectroscopy nanostructures transition oxidation cations shape |
| ISSN号 | 1089-5639 |
| 中文摘要 | The geometrical structures, relative stabilities, electronic, and magnetic properties of zinc-doped gold cluster anions Au(n)Zn(-) (2 <= n <= 10) 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 cluster anions in shape, and no 3D isomers were obtained. Calculated dissociation energy, the second difference energy, and the highest occupied-lowest unoccupied molecular orbital gaps as a function of the cluster size exhibit a pronounced even-odd alternation phenomenon, The first vertical detachment energy of the anion clusters were calculated 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. Furthermore, both the local and total magnetic moments display a pronounced odd-even oscillation with the number of gold atoms. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32351]  |
| 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. Structural, Electronic, and Magnetic Properties of Gold Cluster Anions Doped with Zinc: Au(n)Zn(-) (2 <= n <= 10)[J]. Journal of Physical Chemistry A,2009,113(51):14022-14028. |
| APA | H. Q. Wang,X. Y. Kuang,&H. F. Li.(2009).Structural, Electronic, and Magnetic Properties of Gold Cluster Anions Doped with Zinc: Au(n)Zn(-) (2 <= n <= 10).Journal of Physical Chemistry A,113(51),14022-14028. |
| MLA | H. Q. Wang,et al."Structural, Electronic, and Magnetic Properties of Gold Cluster Anions Doped with Zinc: Au(n)Zn(-) (2 <= n <= 10)".Journal of Physical Chemistry A 113.51(2009):14022-14028. |
入库方式： OAI收割
来源：金属研究所
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