Modeling Water Clusters on Cationic Carbonaceous Seeds

The Dang-Chang many-body polarizable potential has been used to model the interaction between water molecules and a cationic carbonaceous molecule X+, with X = C-60 (buckminsterfullerene), C24H12 (coronene), or C20H10 (corannulene). The most stable structures of (H2O)(n)X+, located with the basin-hopping method, consist of a water cluster next to the carbon cation but often deviate from those obtained for pure water clusters. The accuracy of the intermolecular potential is checked by performing dedicated high-level electronic structure calculations using the B97-1 density functional. Finally, some thermodynamical and dynamical manifestations of the nonwetting behavior are discussed.