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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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.
|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|
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|Deposited On:||02 May 2008|
|Last Modified:||26 Dec 2012 10:00|
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