Theoretical Study on Interaction Energy between Water and Graphene Model Compounds

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 (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.