Theoretical Study on Interaction Energy between Water and Graphene Model Compounds

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概要

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• We analyzed the interaction energy between water molecule and graphene model compounds by using density functional theory (DFT) under the PW91 or PBE functionals with 6-31G** basis set for understanding the relation between electronic structure and the wettability of interface. Four kinds of compounds, benzene (C6H6), coronene (C24H12), circumcoronene (C54H18), and circumcircumcoronene (C96H24), are prepared as graphene models. We found that the interaction energy becomes small when the size of the graphene model compound becomes large.

• 日本コンピュータ化学会の論文

著者

• Ishimoto Takayoshi

  Inamori Frontier Research Center Kyushu University

• Koyama Michihisa

  INAMORI Frontier Research Center, Kyushu University

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