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Modelling water adsorption on Au(2 1 0) surfaces. I. A force field for water–Au interactions by DFT

✍ Scribed by Rodrigo S. Neves; Artur J. Motheo; Rui P.S. Fartaria; Fernando M.S. Silva Fernandes


Book ID
108167626
Publisher
Elsevier
Year
2007
Tongue
English
Weight
501 KB
Volume
609
Category
Article
ISSN
1572-6657

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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