Theoretical Study on Interaction Energy between Water and Graphene Model Compounds Theoretical Study on Interaction Energy between Water and Graphene Model Compounds

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Author(s)

    • 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

Abstract

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 (C<sub>6</sub>H<sub>6</sub>), coronene (C<sub>24</sub>H<sub>12</sub>), circumcoronene (C<sub>54</sub>H<sub>18</sub>), and circumcircumcoronene (C<sub>96</sub>H<sub>24</sub>), are prepared as graphene models. We found that the interaction energy becomes small when the size of the graphene model compound becomes large.

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 (C<sub>6</sub>H<sub>6</sub>), coronene (C<sub>24</sub>H<sub>12</sub>), circumcoronene (C<sub>54</sub>H<sub>18</sub>), and circumcircumcoronene (C<sub>96</sub>H<sub>24</sub>), are prepared as graphene models. We found that the interaction energy becomes small when the size of the graphene model compound becomes large.

Journal

  • Journal of Computer Chemistry, Japan

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

    Society of Computer Chemistry, Japan

Codes

  • NII Article ID (NAID)
    130004694020
  • Text Lang
    ENG
  • ISSN
    1347-1767
  • Data Source
    J-STAGE 
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