Electronic and magnetic properties of graphene absorbed with S atom: A first-principles study
文献类型：期刊论文
| 作者 | Y. G. Zhou ; X. T. Zu ; F. Gao ; H. Y. Xiao ; H. F. Lv |
| 刊名 | Journal of Applied Physics
 |
| 出版日期 | 2009 |
| 卷号 | 105期号:10 |
| 关键词 | adsorption band structure density functional theory graphene magnetic moments surface energy surface potential exchange |
| ISSN号 | 0021-8979 |
| 中文摘要 | Stable configuration, electronic structures, and magnetic behaviors for S adsorption on graphene have been investigated by first-principles calculations. It is found that the adsorption site of S on graphene is coverage dependent. As the increase in coverage from 0 to 0.5 ML, the preferred site is changed from bridge to hollow site. For the adsorption of S at bridge site, no magnetic moment is detected, and the adsorption is characterized by strong hybridization between the S 2s state and graphene sigma states. For the adsorption of S at hollow site, a magnetic moment of 1.98 mu(B) was induced. In this case, the hybridization occurs between S 2p states and graphene pi states. Furthermore, from the investigation of the surface potential energy curve, we find that graphene is a suitable candidate for the S storage. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/32623]  |
| 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. G. Zhou,X. T. Zu,F. Gao,et al. Electronic and magnetic properties of graphene absorbed with S atom: A first-principles study[J]. Journal of Applied Physics,2009,105(10). |
| APA | Y. G. Zhou,X. T. Zu,F. Gao,H. Y. Xiao,&H. F. Lv.(2009).Electronic and magnetic properties of graphene absorbed with S atom: A first-principles study.Journal of Applied Physics,105(10). |
| MLA | Y. G. Zhou,et al."Electronic and magnetic properties of graphene absorbed with S atom: A first-principles study".Journal of Applied Physics 105.10(2009). |
入库方式： OAI收割
来源：金属研究所
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