Abstract
The structure and electronic properties of 1-ML Au supported on 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 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 system compared to the Au(001) surface, in agreement with recent experimental observations.
- Received 18 October 1999
DOI:https://doi.org/10.1103/PhysRevB.61.14066
©2000 American Physical Society