期刊
JOURNAL OF APPLIED PHYSICS
卷 105, 期 10, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3130401
关键词
adsorption; band structure; density functional theory; graphene; magnetic moments; surface energy; surface potential
资金
- NSAF Joint Foundation of China [10376006]
- Sichuan Young Scientists Foundation [103ZQ026-059]
- SRF
- US Department of Energy [DE-AC05-76RL01830]
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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