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

Research Article
Copyright © Materials Research Society 2001

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