Chemisorption of oxygen and aluminum on the GaAs (110) surface from ab initio theory

Barton, John J. and Swarts, Coenraad A. and Goddard, William A., III and McGill, T. C. (1980) Chemisorption of oxygen and aluminum on the GaAs (110) surface from ab initio theory. Journal of Vacuum Science and Technology, 17 (1). pp. 164-168. ISSN 0022-5355. http://resolver.caltech.edu/CaltechAUTHORS:BARjvst80

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Abstract

We have applied quantum chemical methods to the structure of the clean GaAs (110) surface and the chemisorption of oxygen and aluminum. We find that results for small clusters give geometries for the clean surface in agreement with those observed experimentally. We propose that an intermediate stage of oxidation would exist in which the O atom binds to a surface As. Our studies indicate that the initial site for Al chemisorbed on GaAs (110) has the Al bonded to the surface Ga. Geometries and chemical shifts are reported for both O and Al on GaAs (110). The chemical shifts are in agreement with recent experimental results.

Item Type:	Article
Additional Information:	© 1980 American Vacuum Society Recived 2 November 1979, aqccepted 20 December 1979 This work was supported in part by a grant from the National Science Foundation (No. DMR 74-04965) and the Director's Discretionary Fund of the Jet Propulsion Laboratory. Arthur Amos Noyes Laboratory of Cheical Physics Contribution No. 6135
Subject Keywords:	GALLIUM ARSENIDES; SURFACES; CHEMISORPTION; CRYSTAL STRUCTURE; OXIDATION; CHEMICAL SHIFT; INTERFACES; ELECTRONIC STRUCTURE; VIBRATIONAL STATES; BINDING ENERGY; POTENTIALS; COULOMB FIELD; EXCHANGE INTERACTIONS; HARTREE–FOCK METHOD; ELECTRONEGATIVITY
Record Number:	CaltechAUTHORS:BARjvst80
Persistent URL:	http://resolver.caltech.edu/CaltechAUTHORS:BARjvst80
Alternative URL:	http://dx.doi.org/10.1116/1.570462
Usage Policy:	No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:	2571
Collection:	CaltechAUTHORS
Deposited By:	Archive Administrator
Deposited On:	10 Apr 2006
Last Modified:	26 Dec 2012 08:49

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