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Electronic Structure and Bonding at the Al-terminated Al(111)/α-Al2O3(0001) Interface: A First Principles Study

Published online by Cambridge University Press:  21 March 2011

Donald J. Siegel ,
Louis G. Hector Jr.  and
James B. Adams
Donald J. Siegel
Affiliation:
Department of Physics, University of Illinois at Urbana-Champaign, 1110 West Green St., Urbana, IL, 61801
Louis G. Hector Jr.
Affiliation:
GM Research and Development Center, 30500 Mound Road, P.O. Box 9055, Warren, MI 48090
James B. Adams
Affiliation:
Chemical and Materials Engineering Department, Arizona State University, Tempe, AZ 85287-6006
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Abstract

We have performed ab initio calculations to determine the bonding character of the Al-terminated Al(111)/α-Al2O3(0001) interface. By using an optimized model in which all atomic coordinates were relaxed to their minimum energy positions, we have determined that Al-O bonds constitute the primary interfacial bonding interaction. Our electron localization, Mayer bond order, and Mul- liken population analyses reveal that these bonds are very similar to the cation-anion bonds found in the bulk oxide, and are therefore mainly ionic, with a smaller amount of covalent character. However, there is also evidence of metal-cation bonding across the interface, a result which could be significant to understanding bonding at interfaces with other corundum-like oxides.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 654: Symposia AA – Structure-Property Relationships of Oxide Surfaces & Interfaces , 2000 , AA4.2.1
Copyright
Copyright © Materials Research Society 2001

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