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キーワード:
density functional calculations; chemisorption; surface structure; morphology; roughness; and topography; magnesium oxides; water; dingle crystal surfaces
要旨:
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.
