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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
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 which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

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.

AMA Style

Zhukovskii YF, Kotomin EA, Herschend B, Hermansson K, Jacobs PW. A First-Principles Study of the Ag/a-Al2O3(0001) Interface. International Journal of Molecular Sciences. 2001; 2(5):271-280.

Chicago/Turabian Style

Zhukovskii, Yu. F.; Kotomin, E. A.; Herschend, B.; Hermansson, K.; Jacobs, P. W. 2001. "A First-Principles Study of the Ag/a-Al2O3(0001) Interface." Int. J. Mol. Sci. 2, no. 5: 271-280.


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