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• W2034148435 endingPage "639" @default.
• W2034148435 startingPage "633" @default.
• W2034148435 abstract "The reactions of hydrogen atom with silane and disilane are relevant to the understanding of catalytic chemical vapor deposition (Cat-CVD) and plasma enhanced chemical vapor deposition (PECVD) processes. In the present study, these reactions have been investigated by means of ab initio molecular-orbital and transition-state theory calculations. In both reactions, the most favorable pathway was found to be the H abstraction leading to the formation of SiH(3) and Si(2)H(5) products, with 5.1 and 4.0 kca/mol barriers, respectively. For H + Si(2)H(6), another possible reaction pathway giving SiH(3) + SiH(4) may take place with two different mechanisms with 4.3 and 6.7 kcal/mol barriers for H-atom attacking side-way and end-on, respectively. To validate the calculated energies of the reactions, two isodesmic reactions, SiH(3)+CH(4)-->SiH(4)+CH(3) and Si(2)H(5)+C(2)H(6)-->Si(2)H(6)+C(2)H(5) were employed; the predicted heats of the formation for SiH(3) (49.0 kcal/mol) and Si(2)H(5) (58.6 kcal/mol) were found to agree well with the experimental data. Finally, rate constants for both H-abstraction reactions predicted in the range of 290-2500 K agree well with experimental data. The result also shows that H+Si(2)H(6) producing H(2)+Si(2)H(5) is more favorable than SiH(3)+SiH(4.)." @default.
• W2034148435 created "2016-06-24" @default.
• W2034148435 creator A5004186981 @default.
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• W2034148435 date "2009-11-25" @default.
• W2034148435 modified "2023-10-12" @default.
• W2034148435 title "Ab Initio Chemical Kinetic Study for Reactions of H Atoms with SiH₄ and Si₂H₆: Comparison of Theory and Experiment" @default.
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• W2034148435 doi "https://doi.org/10.1021/jp908222g" @default.
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