Hydrocarbon Adsorption on Si(001): When Does the Si Dimer Bond Break?

We use ab initio calculations to study the structural and electronic properties of two simple hydrocarbons, C2H4 and C2H2, adsorbed on the Si(001) surface. The hydrocarbons adsorb above surface dimers, saturating the dangling bonds and in the process weakening the carbon-carbon bond of the molecule. The sigma-bond of the silicon dimer remains intact, but may be broken by post-hydrogenation of the surface.

By: A. J. Fisher (Univ. College London, UK), P. E. Bloechl and G. A. D. Briggs (Univ. of Oxford, UK)

Published in: Surface Science, volume 374, (no ), pages 290-305 in 1997

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