Global Potential Energy Minima of (H$_{2}$O)$_{n}$ Clusters on Graphite

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dc.creatorGonzalez, B. S.
dc.creatorHernandez-Rojas, J.
dc.creatorBreton, J.
dc.creatorLlorente, J. M. Gomez
dc.date2007-06-08
dc.date.accessioned2026-07-07T08:34:53Z
dc.date.available2026-07-07T08:34:53Z
dc.descriptionLikely candidates for the global potential energy minima of (H$_{2}$O)$_{n}$ clusters with $n\leq21$ on the (0001)-surface of graphite are found using basin-hopping global optimization. The potential energy surfaces are constructed using the TIP4P intermolecular potentials for the water molecules (the TIP3P is also explored as a secondary choice), a Lennard-Jones water-graphite potential, and a water-graphite polarization potential that is built from classical electrostatic image methods and takes into account both the perpendicular and parallel electric polarizations of graphite. This potential energy surface produces a rather hydrophobic water-graphite interaction. As a consequence, the water component of the lowest graphite-(H$_{2}$O)$_{n}$ minima is quite closely related to low-lying minima of the corresponding TIP4P (H$_{2}$O)$_{n}$ clusters. In about half of the cases the geometrical substructure of the water molecules in the graphite-(H$_{2}$O)$_{n}$ global minimum coincides with that of the corresponding free water cluster. Exceptions occur when the interaction with graphite induces a change in geometry. A comparison of our results with available theoretical and experimental data is performed.
dc.identifierhttps://arxiv.org/abs/0706.1152
dc.identifierhttp://arxiv.org/abs/0706.1152
dc.identifierJ. Phys. Chem. C 111, 14862 (2007)
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/139593
dc.subjectAtomic and Molecular Clusters
dc.titleGlobal Potential Energy Minima of (H$_{2}$O)$_{n}$ Clusters on Graphite
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