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Density-Functional Study of Chemisorption of Oxygen on Al (111)

Published online by Cambridge University Press:  15 February 2011

R. Ramprasad ,
D. A. Drabold  and
J. B. Adams
R. Ramprasad
Affiliation:
University of Illinois, Urbana-Champaign, Dept. of Materials Science and Engineering, Urbana, IL.
D. A. Drabold
Affiliation:
Ohio University, Dept. of Physics and Astronomy, Athens, OH.
J. B. Adams
Affiliation:
University of Illinois, Urbana-Champaign, Dept. of Materials Science and Engineering, Urbana, IL.
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Abstract

We present ab initio studies of oxygen adsorption on Al (111) using a density-functional local-orbital method. Our results indicate that, for very low oxygen exposures, the oxygen atoms are incorporated in the first Al (111) layer. For exposures corresponding to approximately a monolayer of oxygen, an ordered oxygen overlayer with the O atoms sitting on the 3-fold sites was seen. These results are consistent with EXAFS experiments. We have also studied clean Al surfaces and have analyzed their surface relaxations.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 317: Symposium B – Mechanisms of Thin Film Evolution , 1993 , 381
Copyright
Copyright © Materials Research Society 1994

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