Structural and electronic properties of Au on TiO{sub 2}(110)
- Department of Physics, California State University, Northridge, California 91330-8268 (United States)
- Department of Chemistry, Texas A and M University, College Station, Texas 77843-3255 (United States)
The structure and electronic properties of 1-ML Au supported on TiO{sub 2}(110) have been theoretically investigated using the full potential linearized augmented plane-wave method. Based on total-energy and atomic-force 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 d{sub Au-Ti}=2.66 Aa and an adsorption energy of -1.49 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/TiO{sub 2}(110) system compared to the Au(001) surface, in agreement with recent experimental observations. (c) 2000 The American Physical Society.
- OSTI ID:
- 20216565
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 61, Issue 20; Other Information: PBD: 15 May 2000; ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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