A very high probability (similar to 60%) for H abstraction induced by SiH3 thermal impacts on the Si(001)(2x1) 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.

Cereda, S., Ceriotti, M., Montalenti, F., Bernasconi, M., & Miglio, L. (2007). Quantitative estimate of H abstraction by thermal SiH3 on hydrogenated Si(001)(2x1). PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 75(23), 235311 [10.1103/PhysRevB.75.235311].

Quantitative estimate of H abstraction by thermal SiH3 on hydrogenated Si(001)(2x1)

MONTALENTI, FRANCESCO CIMBRO MATTIA;BERNASCONI, MARCO;MIGLIO, LEONIDA
2007-06

Abstract

A very high probability (similar to 60%) for H abstraction induced by SiH3 thermal impacts on the Si(001)(2x1) 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.
Articolo in rivista - Articolo scientifico
CVD, molecular dynamics, Car-Parrinello
English
Cereda, S., Ceriotti, M., Montalenti, F., Bernasconi, M., & Miglio, L. (2007). Quantitative estimate of H abstraction by thermal SiH3 on hydrogenated Si(001)(2x1). PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 75(23), 235311 [10.1103/PhysRevB.75.235311].
Cereda, S; Ceriotti, M; Montalenti, F; Bernasconi, M; Miglio, L
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/10281/2460
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