Electronic and magnetic properties of graphene absorbed with S atom: A first-principles study
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 of 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 σ states. For the adsorption of S at hollow site, a magnetic moment of 1.98 μB was induced. In this case, the hybridization occurs between S 2p states and graphene π states. Furthermore, from the investigation of the surface potential energy curve, we find that graphene is a suitable candidate for the S storage.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 963595
- Report Number(s):
- PNNL-SA-65973; JAPIAU; KC0201020; TRN: US200918%%344
- Journal Information:
- Journal of Applied Physics, 105(10):Article No.104311, Vol. 105, Issue 10; ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
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