| Abstract
| - The water−graphite interaction potential proposed recently (GonzálezB. S.; Hernández-RojasJ.; BretónJ.; Gomez LlorenteJ. M.J. Phys. Chem. C2007, 111, 14862), the three TIPNP (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 (H2O)n clusters with n ≤ 21 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 nonequivalent 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.
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