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), C(24)H(12) (coronene), or C(20)H(10) (corannulene). The most stable structures of (H(2)O)(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.