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 (C42H16). 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 H2O and the graphene surface. The electronic states of the graphene–water system were discussed on the basis of theoretical results.
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