First-principles studies: Thiolated AU(2)Cr and AU(6)Cr clusters
文献类型：期刊论文
| 作者 | K. L. Yao ; Y. Min ; Z. L. Liu |
| 刊名 | Physica E-Low-Dimensional Systems & Nanostructures
 |
| 出版日期 | 2008 |
| 卷号 | 40期号:10页码:3193-3198 |
| 关键词 | density functional calculations cluster spin delocalization spin polarization self-assembled monolayers small gold clusters hydrogen storage electron-transport carbon nanotubes room-temperature methanethiol adsorption surface nanoparticle |
| ISSN号 | 1386-9477 |
| 中文摘要 | The structural, energetic and magnetic properties of thiol-passivating AU(2)Cr and AU(6)Cr clusters are investigated by performing first-principles calculation based on density functional theory. We find that the adsorption of thiolate is energetically more favorable than thiol and that the thiolates favor "top" site adsorption on Cr atom in one methanethiolate adsorbed AU(2)Cr cluster while they favor "bridge" site adsorption on top of the middle point of Cr-Au bonds in three methanethiolates adsorbed Au2Cr cluster. In thiol-passivating Au6Cr cluster, the thiol favor "top" site adsorption on top of atom Au while the thiolate favor "bridge" site adsorption on top of the middle point of Au-Au bonds. The energetics of the reactions indicates that these thiol-passivating AU2Cr or AU6Cr clusters can be used as hydrogen storage materials. There are large and positive spin populations on atom Cr. The spin populations of atoms Au, S and H are attributed to both the spin delocalization and the spin polarization mechanisms. (C) 2008 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/321006/33286]  |
| 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 | K. L. Yao,Y. Min,Z. L. Liu. First-principles studies: Thiolated AU(2)Cr and AU(6)Cr clusters[J]. Physica E-Low-Dimensional Systems & Nanostructures,2008,40(10):3193-3198. |
| APA | K. L. Yao,Y. Min,&Z. L. Liu.(2008).First-principles studies: Thiolated AU(2)Cr and AU(6)Cr clusters.Physica E-Low-Dimensional Systems & Nanostructures,40(10),3193-3198. |
| MLA | K. L. Yao,et al."First-principles studies: Thiolated AU(2)Cr and AU(6)Cr clusters".Physica E-Low-Dimensional Systems & Nanostructures 40.10(2008):3193-3198. |
入库方式： OAI收割
来源：金属研究所
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