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
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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.
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.
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.