Structural and electronic properties of Au on TiO2„110..
نویسندگان
چکیده
The structure and electronic properties of 1-ML Au supported on TiO2~110! have been theoretically investigated using the full potential linearized augmented plane-wave method. Based on total-energy and atomicforce calculations, the preferential adsorption site for the Au adatom is predicted to be the atop site above the fivefold surface Ti atom, with a bond length of dAu-Ti52.66 Å and an adsorption energy of 21.49 eV per adatom. The adsorption of Au enhances the binding energies of the valence bands and core levels of the surface Ti and O atoms, the Au d bands are destabilized with metallic gap states appearing near the Fermi level. This Au-substrate interaction leads to a more active Au site for the Au/TiO2~110! system compared to the Au~001! surface, in agreement with recent experimental observations.
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