Adsorption of Cu and Pd on α-Al2O3(0001) surfaces with different stoichiometries

We report density functional theory calculations of the interaction of Cu and Pd with the (0001) surface of alpha -Al2O3. The interaction of those metals with the oxide surface varies from covalent-like for the aluminum rich surface to ionic-like for the oxygen terminated surface. Stoichiometric hydroxylation of the surface does not increase the metal-oxide interaction significantly. We suggest that defects created upon hydroxylation are the main mechanism to explain the observed metal wetting of the oxide. (C) 2001 American Institute of Physics.