Global Potential Energy Minima of $(H_2O)_n$ Clusters on Graphite: A Comparative Study of the TIP$N$P ($N=3,4,5$) Family

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dc.creatorGonzález, B. S.
dc.creatorHernández-Rojas, J.
dc.creatorBretón, J.
dc.creatorLlorente, J. M. Gomez
dc.date2008-04-10
dc.date.accessioned2026-07-07T10:13:10Z
dc.date.available2026-07-07T10:13:10Z
dc.descriptionThe water-graphite interaction potential proposed recently (González et al.\emph{J. Phys. Chem. C} \textbf{2007}, \emph{111}, 14862), the three TIP$N$P ($N=3,\:4,\:5$) water-water interaction models, and basin-hopping global optimization are used to find the likely candidates for the global potential energy minima of (H$_{2}$O)$_{n}$ clusters with $n\leq21$ on the (0001)-surface of graphite and to perform a comparative study of these minima. We show that, except for the smaller clusters ($n<6$), for which ab-initio results are available, the three water-water potential models provide mostly inequivalent conformations. While TIP3P seems to favor monolayer water structures for $n<18$, TIP4P and TIP5P favor bilayer or volume structures for $n>6$. These $n$ values determine the threshold of dominance of the hydrophobic nature of the water-graphite interaction at the nanoscopic scale for these potential models.
dc.identifierhttps://arxiv.org/abs/0804.1664
dc.identifierhttp://arxiv.org/abs/0804.1664
dc.identifierJ. Phys. Chem. C 112, 16497-16504 (2008)
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/172432
dc.subjectAtomic and Molecular Clusters
dc.titleGlobal Potential Energy Minima of $(H_2O)_n$ Clusters on Graphite: A Comparative Study of the TIP$N$P ($N=3,4,5$) Family
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