Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

11-2003

Journal or Book Title

Journal of Chemical Physics

Volume

119

Issue

19

First Page

10318

Last Page

10324

DOI

10.1063/1.1617973

Abstract

Multiconfigurational self-consistent field calculations have been performed to investigate structural and electronic properties of cubic siliconcarbide (001) (SiC (001)) surfaces. The dimer on silicon-terminated SiC (001) (Si–SiC (001)) is found to be diradical in nature, due to destabilization of the π bond by bending the dimer. Since the SiClattice constant is larger than that of diamond, the >C=C< dimer on the carbon-terminated SiC (001) (C–SiC (001)) surface is flatter and its π bond is stronger than those on diamond (001). The bridging dimer on the C–SiC (001) exhibits relatively small multiconfigurational character despite its bent geometry. H2adsorption onto the Si–SiC (001) diradical dimer is more favorable than that onto the partial π bonded Si (001) dimer. As the dimer geometry becomes flatter, the π bond becomes stronger and the H2adsorption on the dimer becomes less favorable.

Comments

The following article appeared in Journal of Chemical Physics 119 (2003): 10318, and may be found at doi:10.1063/1.1617973.

Rights

Copyright 2003 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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