Abstract
The adsorption and electronic structures of transition-metal (TM) dimers (Cu, Ag, Au, Ni, Pd, and Pt) on O-defective MgO(001) surfaces were investigated systematically using spin-dependent density-functional theory calculations. The F s centers formed from the removal of the surface oxygen atoms were considered surface defects of the O-defective MgO(001) surfaces. The preferential adsorption of the TM dimers on the F s site was found, and the adsorption energies were much lower than those of the TM dimers on the defect-free MgO(001) surfaces. The role of the F s center in the formation of the TM dimers on the O-defective MgO(001) was discussed. Further calculations of the electronic structures of the TM dimers on the F s site exhibited significant variation of the TM-induced gap states with the TM elements. The results were also discussed in connection with the adsorption of the TM dimers on metal-supported ultrathin oxide films.
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