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. doi:10.1116/1.570462. https://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

Related URLs:

URL	URL Type	Description
https://doi.org/10.1116/1.570462	DOI	Article
https://avs.scitation.org/doi/10.1116/1.570462	Publisher	Article

ORCID:

Author	ORCID
Goddard, William A., III	0000-0003-0097-5716

Additional Information:

© 1980 American Vacuum Society Received 2 November 1979, accepted 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 Chemical Physics Contribution No. 6135

Funders:

Funding Agency	Grant Number
NSF	DMR 74-04965
JPL Director's Discretionary Fund	UNSPECIFIED

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

Other Numbering System:

Other Numbering System Name	Other Numbering System ID
WAG	0136
Arthur Amos Noyes Laboratory of Chemical Physics	6135

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DOI:

10.1116/1.570462

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CaltechAUTHORS:BARjvst80

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https://resolver.caltech.edu/CaltechAUTHORS:BARjvst80

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ID Code:

2571

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CaltechAUTHORS

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Deposited On:

10 Apr 2006

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08 Nov 2021 19:49

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