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

• 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/

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.