Abstract
A very high probability for H abstraction induced by thermal impacts on the hydrogenated surface is reported, as a consequence of the Eley-Rideal mechanism by which a silane molecule is formed. The reaction probability is computed within a fully dynamical approach. After running a limited set of ab initio Car-Parrinello simulations to validate a suitable empirical potential, an actual probability for the mechanism was estimated by averaging over thousands of classical molecular dynamics simulations. The probability of H abstraction is shown to be quite constant in the typical experimental range for plasma-enhanced chemical vapor deposition. Very low evidence for insertion of the radical into surface Si-Si bonds is found.
1 More- Received 31 January 2007
DOI:https://doi.org/10.1103/PhysRevB.75.235311
©2007 American Physical Society