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Title: Structural and electronic properties of Au on TiO{sub 2}(110)

Abstract

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.

Authors:
 [1];  [1];  [2]
  1. Department of Physics, California State University, Northridge, California 91330-8268 (United States)
  2. Department of Chemistry, Texas A and M University, College Station, Texas 77843-3255 (United States)
Publication Date:
OSTI Identifier:
20216565
Resource Type:
Journal Article
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 61; Journal Issue: 20; Other Information: PBD: 15 May 2000; Journal ID: ISSN 1098-0121
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; GOLD; TITANIUM OXIDES; ELECTRONIC STRUCTURE; CRYSTAL STRUCTURE; ADSORPTION; INTERATOMIC FORCES; BINDING ENERGY; SURFACE PROPERTIES; THEORETICAL DATA

Citation Formats

Yang, Zongxian, Wu, Ruqian, and Goodman, D. W. Structural and electronic properties of Au on TiO{sub 2}(110). United States: N. p., 2000. Web. doi:10.1103/PhysRevB.61.14066.
Yang, Zongxian, Wu, Ruqian, & Goodman, D. W. Structural and electronic properties of Au on TiO{sub 2}(110). United States. doi:10.1103/PhysRevB.61.14066.
Yang, Zongxian, Wu, Ruqian, and Goodman, D. W. Mon . "Structural and electronic properties of Au on TiO{sub 2}(110)". United States. doi:10.1103/PhysRevB.61.14066.
@article{osti_20216565,
title = {Structural and electronic properties of Au on TiO{sub 2}(110)},
author = {Yang, Zongxian and Wu, Ruqian and Goodman, D. W.},
abstractNote = {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.},
doi = {10.1103/PhysRevB.61.14066},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 20,
volume = 61,
place = {United States},
year = {2000},
month = {5}
}