Global Potential Energy Minima of (H2O)n Clusters on Graphite

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• 作者：B. S. Gonz&aacute ; lez ; J. Hern&aacute ; ndez-Rojas ; J. Bretó ; n ; J. M. Gomez Llorente
• 刊名：Journal of Physical Chemistry C
• 出版年：2007
• 出版时间：October 11, 2007
• 年：2007
• 卷：111
• 期：40
• 页码：14862 - 14869
• 全文大小：363K
• 年卷期：v.111,no.40(October 11, 2007)
• ISSN：1932-7455

文摘

Likely candidates for the global potential energy minima of (H₂O)_n clusters with n 21 on the (0001) surfaceof graphite are found using basin-hopping global optimization. The potential energy surfaces are constructedusing the TIP4P intermolecular potentials for the water molecules (the TIP3P is also explored as a secondarychoice), a Lennard-Jones water-graphite potential, and a water-graphite polarization potential that is builtfrom classical electrostatic image methods and takes into account both the perpendicular and the parallelelectric polarizations of graphite. This potential energy surface produces a rather hydrophobic water-graphiteinteraction. As a consequence, the water component of the lowest graphite-(H₂O)_n minima is quite closelyrelated to low-lying minima of the corresponding TIP4P (H₂O)_n clusters. In about half of the cases, thegeometrical substructure of the water molecules in the graphite-(H₂O)_n global minimum coincides with thatof the corresponding free water cluster. Exceptions occur when the interaction with graphite induces a changein geometry. A comparison of our results with available theoretical and experimental data is performed.