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

Journal Article · Fri May 15 04:00:00 EDT 2009 · Journal of Applied Physics, 105(10):Article No.104311

DOI:https://doi.org/10.1063/1.3130401· OSTI ID:963595

Zhou, Yungang; Zu, Xiaotao T; Gao, Fei; Xiao, H Y; Lv, H F

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 Laboratory (PNNL), Richland, WA (US)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 963595
• Report Number(s): PNNL-SA-65973; KC0201020
• Journal Information: Journal of Applied Physics, 105(10):Article No.104311, Journal Name: Journal of Applied Physics, 105(10):Article No.104311 Journal Issue: 10 Vol. 105; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ADSORPTION
CARBONACEOUS MATERIALS
ELECTRONIC STRUCTURE
Electronic and Magnetic properties
First-Principles Study
Graphene
MAGNETIC PROPERTIES
S atom
SORPTIVE PROPERTIES
SULFUR
SURFACE POTENTIAL
Surface Absorption