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

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	Electronic and magnetic properties of graphene absorbed with S atom: A first-principles study
	Y. G. Zhou; X. T. Zu; F. Gao; H. Y. Xiao; H. F. Lv
	2009
发表期刊	Journal of Applied Physics
ISSN	0021-8979
卷号	105 期号:10
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.
部门归属	[zhou, y. g.; zu, x. t.; xiao, h. y.; lv, h. f.] univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. [zu, x. t.] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china. [gao, f.] pacific nw natl lab, richland, wa 99352 usa.;zu, xt (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china;xiaotaozu@yahoo.com
关键词	Adsorption Band Structure Density Functional Theory Graphene Magnetic Moments Surface Energy Surface Potential Exchange
URL	查看原文
WOS记录号	WOS:000266500100140
引用统计	被引频次：23[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32623
专题	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).