期刊
PHYSICAL REVIEW LETTERS
卷 106, 期 10, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.106.106801
关键词
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资金
- CREST
- Japan Science and Technology Agency
- Ministry of Education, Culture, Sports, Science and Technology of Japan
First-principles total energy calculations are performed to investigate the energetics and electronic structures of graphene adsorbed on both an oxygen-terminated SiO2 (0001) surface and a fully hydroxylated SiO2 (0001) surface. We find that there are several stable adsorption sites for graphene on both O-terminated and hydroxylated SiO2 surfaces. The binding energy in the most stable geometry is found to be 15 meV per C atom, indicating a weak interaction between graphene and SiO2 (0001) surfaces. We also find that the graphene adsorbed on SiO2 is a semiconductor irrespective of the adsorption arrangement due to the variation of on-site energy induced by the SiO2 substrate.
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