Cluster Study of the Interaction of a Water Molecule with an Aluminum Surface

Abstract

The Kohn-Sham scheme is used to calculate the interaction energy of an ${\mathrm{H}}_{2}$O monomer with clusters simulating different adsorption sites on an Al(100) surface. A well-defined on-top ground state with the molecular plane tilted away from the normal is found. The adsorption is accompanied by a substantial donation of charge to the metal. The electron energy-loss spectrum is dominated by a frustrated rotation of the molecule.