Theoretical Study on Interaction Energy between Water and Graphene Model Compounds

• ISHIMOTO Takayoshi

  INAMORI Frontier Research Center, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan

• KOYAMA Michihisa

  INAMORI Frontier Research Center, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan International Institute for Carbon-Neutral Energy Research, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan

抄録

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.

収録刊行物

• Journal of Computer Chemistry, Japan

  Journal of Computer Chemistry, Japan 13 (3), 171-172, 2014

  日本コンピュータ化学会

キーワード

• Keywords Wettability
• Graphene-water interface
• Graphene model compounds
• Interaction energy
• Electronic structure

詳細情報

• CRID: 1390282680158206720
• NII論文ID: 130004694020
• DOI: 10.2477/jccj.2014-0025
• ISSN: 13473824
• ISSN: 13471767
• Web Site: https://www.jstage.jst.go.jp/article/jccj/13/3/13_2014-0025/_pdf
• 本文言語コード: en
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