Ab initio study of atomic Cl adsorption on stoichiometric and reduced rutile TiO2 (110) surfaces
β Scribed by Doris Vogtenhuber; Raimund Podloucky; J. Redinger
- Book ID
- 117214617
- Publisher
- Elsevier Science
- Year
- 2000
- Tongue
- English
- Weight
- 285 KB
- Volume
- 454-456
- Category
- Article
- ISSN
- 0039-6028
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π SIMILAR VOLUMES
Using ab initio quantum mechanical methods (DFT-GGA/LDA, pseudopotentials) we have investigated the adsorption properties of Au atoms on stoichiometric and reduced TiO 2 (1 1 0) rutile surfaces. This study predicts that the most stable adsorption site for the Au atom on the stoichiometric surface is
The results of HartreeαFock ab initio model calculations for the Ε½ . adsorption of a single potassium atom on a bridging oxygen site of the rutile 110 surface are presented. The surface is simulated with small clusters Ti O and Ti O , either 2 4 4 8 embedded in a finite array of total ion potentials