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

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

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 q...

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Bibliographic Details
Main Authors: P. W.M. Jacobs, K. Hermansson, B. Herschend, E. A. Kotomin, Yu. F. Zhukovskii
Format: Article
Language:English
Published: MDPI AG 2001-11-01
Series:International Journal of Molecular Sciences
Subjects:
metal/oxide interface
Ag adsorption
a-Al2O3 (corundum)
Al- and Oterminated (0001) surfaces
ab initio
Hartree-Fock method
electron correlation corrections
Online Access:http://www.mdpi.com/1422-0067/2/5/271/

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http://www.mdpi.com/1422-0067/2/5/271/

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