Electronic structure of 5d transition metals adsorbed on the stoichiometric (110) rutile surface

Electronic structures and charge transfers of 5d transition-metal rows (Ta to Au), adsorbed on the stoichiometric (110) surface of TiO2, have been calculated ab initio in a model configuration. Their detailed analysis clarifies the concepts of oxidation and reduction of the rutile for adsorption on the fivefold titanium site. It is found that no large charge transfers occur, and that there is covalent bonding between the metal and the titanium neighbor. The variations of the charge transfers, although small, correlate with noticeable variations of the core-level shifts and of the adsorption energies. [S0163-1829(98)11039-1].