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Journal Article

Structures of adsorbed water layers on MgO: an ab initio study


Delle Site,  L.
MPI for Polymer Research, Max Planck Society;

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Lynden-Bell, R. M., Delle Site, L., & Alavi, A. (2002). Structures of adsorbed water layers on MgO: an ab initio study. Surface Science, 496(1-2), L1-L6.

Cite as: http://hdl.handle.net/11858/00-001M-0000-000F-66B7-B
A systematic search using an ab initio density-functional method has been carried out for energy minima for a monolayer of water on MgO. Minima were sought in which one third of the water molecules were dissociated, and the observed p(3 x 2) symmetry satisfied. Six such minima were found, three of which are within 300k(B) per water molecule of the lowest energy structure. We also found a structure with a similar energy with (2 x 2) symmetry and half the water molecules dissociated. The structures are stabilised by the donation of three hydrogen bonds to each hydroxide ion. (C) 2001 Elsevier Science B.V. All rights reserved.