Structures and Electronic States of Water Molecules on Graphene Surface: A Density Functional Theory Study

• Shigeaki Abe

• Yoshinori Nagoya

• Fumio Watari

• Hiroto Tachikawa

Abstract

Effects of water molecules on the electronic states of graphene have been investigated by means of density functional theory (DFT) and time-dependent DFT methods at the PW91PW91 and B3LYP/6-31G(d) levels of theory. Solvation caused by one to four water molecules ( n =1–4) was examined in the present study. A graphene composed of 14 benzene rings was used as a model of finite-sized graphene (C 42 H 16 ). The water molecules interact with the graphene surface via hydrogen bonding. The band gap of graphene was slightly red-shifted by the solvation. This shift was caused by the formation of hydrogen bonds between H 2 O and the graphene surface. The electronic states of the graphene–water system were discussed on the basis of theoretical results.

Journal

• Japanese Journal of Applied Physics

  Japanese Journal of Applied Physics 49 (6S), 06GJ13-, 2010-06-01

  IOP Publishing

Keywords

• General Physics and Astronomy
• General Engineering

Details

• CRID: 1360003446855515392
• NII Article ID: 210000068695
• DOI: 10.1143/jjap.49.06gj13
• ISSN: 13474065
• ISSN: 00214922
• Web Site: https://iopscience.iop.org/article/10.1143/JJAP.49.06GJ13
• Web Site: https://iopscience.iop.org/article/10.1143/JJAP.49.06GJ13/pdf
• Data Source:
  • Crossref
  • CiNii Articles