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Oxidation of silicon surfaces

Redondo, A. and Goddard, W. A., III and Swarts, C. A. and McGill, T. C. (1981) Oxidation of silicon surfaces. Journal of Vacuum Science and Technology, 19 (3). pp. 498-501. ISSN 0022-5355. http://resolver.caltech.edu/CaltechAUTHORS:REDjvst81a

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Abstract

We have carried out theoretical studies (generalized valence bond) for chemisorbed O atom and O2 molecule on Si(111) surfaces using clusters of atoms to model the surface. For the perfect surface we find that O2 molecule binds to a single surface Si with an Si–O bond length of 1.68 Å (bulk SiO2RSi–O = 1.61 Å), an Si–O–O angle of 116 °, and an O–O bond distance of 1.32 Å. We have also calculated the shifts in the Si(2p) and O(1s) core level energies for chemisorbed O and O2 on the surface. The Si(2p) shift is +1.1 eV (higher binding energy) for the O atom and +1.5 eV for O2, in agreement with the shifts observed for low oxygen exposure by Spicer and co-workers.


Item Type:Article
Additional Information:© 1981 American Vacuum Society. (Received 12 March 1981; accepted 18 May 1981) The authors are grateful to W.E. Spicer, G. Margaritondo, and C.-Y. Su for communicating their experimental results prior to publication, and to R.S. Bauer for helpful discussions. This work was supported in part by a contract (No. N00014-79-C-0797) from the Office of Naval Research. [A.R. was an] IBM Postdoctoral Fellow, 1979 to 1981. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 6401.
Subject Keywords:EPITAXIAL LAYERS; STRAINS; MISCIBILITY; PHASE SEPARATION; GALLIUM ARSENIDES; ALUMINUM ARSENIDES; SOLID CLUSTERS; ALLOYS; LATTICE PARAMETERS
Record Number:CaltechAUTHORS:REDjvst81a
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:REDjvst81a
Alternative URL:http://dx.doi.org/10.1116/1.571046
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:10416
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:02 May 2008
Last Modified:26 Dec 2012 10:00

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