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Surface Science Letters Structures of adsorbed water layers
 

Summary: Surface Science Letters
Structures of adsorbed water layers
on MgO: an ab initio study
R.M. Lynden-Bell a,*, L. Delle Site b
, A. Alavi c
a
Atomistic Simulation Group, School of Mathematics and Physics, Queen's University, Belfast BT7 1NN, UK
b
Max Planck Institute for Polymer Research, P.O. Box 3148, D-55021 Mainz, Germany
c
University Chemical Laboratory, Lens«eld Road, Cambridge CB2 1EW, UK
Received 15 September 2001; accepted for publication 10 October 2001
Abstract
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 ┬ 2) symmetry satis«ed. Six such minima were found, three of which are within 300kB per water molecule
of the lowest energy structure. We also found a structure with a similar energy with (2 ┬ 2) symmetry and half the water
molecules dissociated. The structures are stabilised by the donation of three hydrogen bonds to each hydroxide
ion. Ë 2001 Elsevier Science B.V. All rights reserved.
Keywords: Density functional calculations; Chemisorption; Surface structure, morphology, roughness, and topography; Magnesium

  

Source: Alavi, Ali - Department of Chemistry, University of Cambridge

 

Collections: Chemistry