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Summary: Evidence for partial dissociation of water on flat
MgO(1 0 0) surfaces
Y.D. Kim a
, R.M. Lynden-Bell b,*, A. Alavi c
, J. Stulz a
, D.W. Goodman a
a
Department of Chemistry, Texas A&M University, College Station, TX 77842-3012, USA
b
Atomistic Simulation Group, School of Mathematics and Physics, The Queen's University, Belfast BT7 1NN, UK
c
University Chemical Laboratory, Lensfield Road, Cambridge CB2 1EW, UK
Received 12 November 2001; in final form 7 December 2001
Abstract
Ab initio calculations of the density of states for adsorbed monolayers of water on a MgO(1 0 0) surface are
compared with metastable impact electron spectra (MIES) and ultraviolet photoelectron spectra (UPS). The calcula-
tions confirm the suggested assignments and in particular show that there is good evidence that some, but not all,
molecules have dissociated to hydroxide ions. Density of state calculations are shown for configurations with no dis-
sociated molecules, one third of the molecules dissociated and half the molecules dissociated; the agreement with ex-
periment is best for the configuration with one third of the molecules dissociated. Ó 2002 Published by Elsevier Science
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