Electronic and magnetic properties of graphene absorbed with S atom: A first-principles study

被引：22
|
作者：
Zhou, Y. G. [1 ]
Zu, X. T. [1 ,2 ]
Gao, F. [3 ]
Xiao, H. Y. [1 ]
Lv, H. F. [1 ]
机构：
[1] Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China
[2] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
[3] Pacific NW Natl Lab, Richland, WA 99352 USA
来源：
JOURNAL OF APPLIED PHYSICS | 2009年 / 105卷 / 10期
关键词：
adsorption; band structure; density functional theory; graphene; magnetic moments; surface energy; surface potential; EXCHANGE;
D O I：
10.1063/1.3130401
中图分类号：
O59 [应用物理学];
学科分类号：
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.
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页数：5
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