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 = C60 (buckminsterfullerene), C24H12 (coronene), or C20H10 (corannulene). The most stable structures of (H2O) n X+, located with the basin-hop...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2010-07, Vol.114 (27), p.7267-7274
Main Authors: Hernández-Rojas, J, Calvo, F, Rabilloud, F, Bretón, J, Gomez Llorente, J. M
Format: Article
Language:English
Subjects:
A: Dynamics, Clusters, Excited States
Cations - chemistry
Computer Simulation
Fullerenes - chemistry
Hydrogen Bonding
Models, Chemical
Physics
Polycyclic Aromatic Hydrocarbons - chemistry
Polycyclic Compounds - chemistry
Water - chemistry
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Summary: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 = C60 (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.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp101584n