Evidence for partial dissociation of water on flat MgO(100) surfaces

Ab initio calculations of the density of states for adsorbed monolayers of water on a MgO(100) surface are compared with metastable impact electron spectra (MIES) and ultraviolet photoelectron spectra (UPS). The calculations 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 dissociated molecules, one third of the molecules dissociated and half the molecules dissociated; the agreement with experiment is best for the configuration with one third of the molecules dissociated. (C) 2002 Published by Elsevier Science B.V.