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 cal culated ab initio in a model configuration. Their detailed analysis clarifi es the concepts of oxidation and reduction of the rutile for adsorption on the fivefold titanium site. It is found that no large charge transfers occu r, and that there is covalent bonding between the metal and the titanium ne ighbor. The variations of the charge transfers, although small, correlate w ith noticeable variations of the core-level shifts and of the adsorption en ergies. [S0163-1829(98)11039-1].