H2O INTERACTION WITH THE POLAR CU2O(100) SURFACE - A THEORETICAL-STUDY

The adsorption of water on the polar Cu2O(100) surface has been studie d theoretically. Both molecular and dissociative adsorption are studie d. Dissociative adsorption is found to be energetically favorable, and good qualitative agreement is achieved between experimental and simul ated UPS spectra for low coverages. The simulated spectrum allows for an assignment of the peaks in the experimental spectra. For higher cov erages the model used is found to be insufficient; we believe the main reason for this is adsorbate-induced reconstruction of the surface.