Goddard, William A., III and Barton, John J. and Redondo, Antonio and McGill, T. C. (1978) Theoretical studies of Si and GaAs surfaces and initial steps in the oxidation. Journal of Vacuum Science and Technology, 15 (4). pp. 1274-1286. ISSN 0022-5355. http://resolver.caltech.edu/CaltechAUTHORS:20120727-154434637
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Using ab initio quantum chemical methods (generalized valence bond), we examine (i) the electronic states of Si (111) and GaAs (110) surface, (ii) the relaxation of the Si (111) surface, (iii) the reconstruction of the GaAs surface, (iv) the initial steps in the chemisorption of O_2 on Si (111), and (v) the bonding of O atom to Ga and As centers.
|Additional Information:||© 1978 American Vacuum Society. Received 25 April 1978. The authors gratefully acknowledge useful discussions with Professors W. E. Spicer, P. Mark, and R. S. Bauer. One of us (TCM) would like to acknowledge the support of the Alfred P. Sloan Foundation. This work (Contribution No. 5770) was supported in part by a grant from the Director's Discretionary Fund of the Jet Propulsion Laboratory and by a grant from the National Science Foundation (DMR74-04965).|
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|Classification Code:||PACS: 73.20.Cw, 82.65.-i, 73.20.-r, 82.65.+r|
|Official Citation:||Theoretical studies of Si and GaAs surfaces and initial steps in the oxidation William A. Goddard III, John J. Barton, Antonio Redondo, and T. C. McGill J. Vac. Sci. Technol. 15, 1274 (1978); http://dx.doi.org/10.1116/1.569753|
|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Ruth Sustaita|
|Deposited On:||30 Jul 2012 14:44|
|Last Modified:||26 Dec 2012 15:45|
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