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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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References

[1] Finnis, M. W.. J. Phys: Cond. Mat., 8:5811–5836, 1996.Google Scholar
[2] Kresse, G. and Furthmüller, J.. Phys. Rev. B, 54(16):11169–11186, October 1996.Google Scholar
[3] Lamparter, P. and Kniep, R.. Physica B, 234:234, 1997.Google Scholar
[4] Mayer, I.. Chem. Phys. Lett., 97(3):270–274, 1983.Google Scholar
[5] Medlin, D. L., McCarty, K. F., Hwang, R. Q., Guthrie, S. E., and Baskes, M. I.. Thin Solid Films, 299:110–114, 1997.Google Scholar
[6] Mulliken, R. S.. J. Chem. Phys., 23:1833, 2343, 1955.Google Scholar
[7] Perdew, J. P., Chevary, J. A., Vosko, S. H. et al. Phys. Rev. B, 46:6671, 1992.Google Scholar
[8] Perdew, J. P. and Zunger, A.. Phys. Rev. B, 23(10):5048–5079, 1981.Google Scholar
[9] Sánchez-Portal, D., Ordejón, P., Artacho, E., and Soler, J. M.. Int. J. Quantum Chem., 65:453, 1997.Google Scholar
[10] Savin, Andreas, Nesper, Reinhard, Wengert, Steffen, and Fäassler, Thomas F.. Angew. Chem. Int. Ed. Engl., 36:1808–1832, 1997.Google Scholar
[11] Siegel, D. J., , Louis Jr., , Hector, and Adams, J. B.. submitted to Phys. Rev. B, 2001. preprint available at http://ceaspub.eas.asu.edu/cms/papers/al-alumina.pdf.Google Scholar
[12] Wefers, K., Nitowski, G. A., and Weiserman, L. F.. U.S. Patent 5,126,210, 1992.Google Scholar
[13] Zhang, W. and Smith, J. R.. Phys. Rev. Lett., 85:3225, 2000.Google Scholar