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Int. J. Mol. Sci. 2001, 2(5), 271-280; doi:10.3390/i2050271
Article

A First-Principles Study of the Ag/a-Al2O3(0001) Interface

1,* , 1,3, 2, 2 and 4
1 Institute of Solid State Physics, University of Latvia, Kengaraga 8, LV-1063 Riga, Latvia 2 Materials Chemistry, The Ångström Laboratory, Uppsala University, Box 538, S-751 21 Uppsala, Sweden 3 Max-Planck-Institut für Festkörperforschung, Heisenbergstraße 1, D-70569 Stuttgart, Germany 4 Department of Chemistry, University of Western Ontario, N6A 5B7 London, Canada
* Author to whom correspondence should be addressed.
Received: 25 September 2001 / Accepted: 19 October 2001 / Published: 13 November 2001
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Abstract

Ab initio simulations of the Ag/a-Al2O3(0001) interface have been performed for periodic slab models. We have considered Al- and O-terminated corundum surfaces, low and high substrate coverages by silver, as well as the two preferred Ag adsorption sites. The two different terminations give rise to qualitatively different results: silver physisorption on the Al-terminated substrate and chemisorption on O-terminated one. The latter could be treated as a possible model for the defective Al-terminated substrate, where the outermost aluminium ions are removed (completely or partly). This makes O-terminated surface highly reactive towards a deposited metal, in order to restore initial corundum stoichiometry.
Keywords: metal/oxide interface; Ag adsorption; a-Al2O3 (corundum); Al- and Oterminated (0001) surfaces; ab initio; Hartree-Fock method; electron correlation corrections metal/oxide interface; Ag adsorption; a-Al2O3 (corundum); Al- and Oterminated (0001) surfaces; ab initio; Hartree-Fock method; electron correlation corrections
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).
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Zhukovskii, Y.F.; Kotomin, E.A.; Herschend, B.; Hermansson, K.; Jacobs, P.W. A First-Principles Study of the Ag/a-Al2O3(0001) Interface. Int. J. Mol. Sci. 2001, 2, 271-280.

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