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.
Hernández-Rojas
J
J
Departamento de Física Fundamental II and IUdEA, Universidad de La Laguna, 38205, La Laguna, Tenerife, Spain.
Calvo
F
F
Rabilloud
F
F
Bretón
J
J
Gomez Llorente
J M
JM
D002412:Cations / Q000737:chemistry; D003198:Computer Simulation; D037741:Fullerenes / Q000737:chemistry*; D006860:Hydrogen Bonding; D008956:Models, Chemical; D011084:Polycyclic Aromatic Hydrocarbons / Q000737:chemistry*; D011083:Polycyclic Compounds / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
D002412:Cations; D037741:Fullerenes; D011084:Polycyclic Aromatic Hydrocarbons; D011083:Polycyclic Compounds; C434863:corannulene; D014867:Water; C012256:coronene; C069837:fullerene C60