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Chemisorbed Intermediates on Metal and Semiconductor Surfaces

Goddard, W. A., III and Carter, E. A. and Guo, Y. and Peters, J. L. and Donnelly, R. E. and Low, J. J. (1987) Chemisorbed Intermediates on Metal and Semiconductor Surfaces. Abstracts of Papers of the American Chemical Society, 194 . PHYS 85. ISSN 0065-7727.

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Using ab initio generalized valence bond (GVB) and configuration interaction (CI) methods with clusters of atoms to represent the surface, we have examined chemisorbed intermediates on various metal surfaces (Ni, Ag) and semiconductor surfaces (Si). The focus for the metal clusters is upon the energetics of chemisorption and the results are used to examine mechanisms of catalytic reactions (Fischer-Tropsch, epoxidation). For semiconductor surfaces, the focus is upon reconstruction of the clean surface and rereconstruction upon chemisorption of F, H, O, and other intermediates. The classical dynamics of interaction of various atoms and molecules on the Si surfaces will be reported.

Item Type:Article
Goddard, W. A., III0000-0003-0097-5716
Carter, E. A.0000-0001-7330-7554
Additional Information:© 1987 American Chemical Society.
Record Number:CaltechAUTHORS:20140722-112129311
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:47398
Deposited By: Tony Diaz
Deposited On:22 Jul 2014 18:36
Last Modified:09 Mar 2020 13:18

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