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.
Citazione: | 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. |
Tipo: | Articolo in rivista - Articolo scientifico |
Carattere della pubblicazione: | Scientifica |
Titolo: | Quantitative estimate of H abstraction by thermal SiH3 on hydrogenated Si(001)(2x1) |
Autori: | Cereda, S; Ceriotti, M; Montalenti, F; Bernasconi, M; Miglio, L |
Autori: | |
Data di pubblicazione: | giu-2007 |
Lingua: | English |
Rivista: | PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS |
Digital Object Identifier (DOI): | http://dx.doi.org/10.1103/PhysRevB.75.235311 |
Appare nelle tipologie: | 01 - Articolo su rivista |