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

被引：18
作者：
Cereda, S.
Ceriotti, M.
Montalenti, F.
Bernasconi, M.
Miglio, Leo
机构：
[1] Univ Milano Bicocca, LNESS, I-20125 Milan, Italy
[2] Univ Milano Bicocca, Dipartimento Sci Mat, I-20125 Milan, Italy
来源：
PHYSICAL REVIEW B | 2007年 / 75卷 / 23期
关键词：
D O I：
10.1103/PhysRevB.75.235311
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
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.
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页数：8
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