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Biomedical Engineering and Bioengineering Commons

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Chemical and Biological Engineering Publications

2007

Physical Sciences and Mathematics

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Full-Text Articles in Biomedical Engineering and Bioengineering

Theoretical Study Of The Pyrolysis Of Methyltrichlorosilane In The Gas Phase. 1. Thermodynamics, Yingbin Ge, Mark S. Gordon, Francine Battaglia, Rodney O. Fox Jan 2007

Theoretical Study Of The Pyrolysis Of Methyltrichlorosilane In The Gas Phase. 1. Thermodynamics, Yingbin Ge, Mark S. Gordon, Francine Battaglia, Rodney O. Fox

Chemical and Biological Engineering Publications

Structures and energies of the gas-phase species produced during and after the various unimolecular decomposition reactions of methyltrichlorosilane (MTS) with the presence of H2 carrier gas were determined using second-order perturbation theory (MP2). Single point energies were obtained using singles + doubles coupled cluster theory, augmented by perturbative triples, CCSD(T). Partition functions were obtained using the harmonic oscillator-rigid rotor approximation. A 114-reaction mechanism is proposed to account for the gas-phase chemistry of MTS decompositions. Reaction enthalpies, entropies, and Gibbs free energies for these reactions were obtained at 11 temperatures ranging from 0 to 2000 K including room temperature and typical ...


Theoretical Study Of The Pyrolysis Of Methyltrichlorosilane In The Gas Phase. 2. Reaction Paths And Transition States, Yingbin Ge, Mark S. Gordon, Francine Battaglia, Rodney O. Fox Jan 2007

Theoretical Study Of The Pyrolysis Of Methyltrichlorosilane In The Gas Phase. 2. Reaction Paths And Transition States, Yingbin Ge, Mark S. Gordon, Francine Battaglia, Rodney O. Fox

Chemical and Biological Engineering Publications

The kinetics for the previously proposed 114-reaction mechanism for the chemical vapor deposition (CVD) process that leads from methyltrichlorosilane (MTS) to silicon carbide (SiC) are examined. Among the 114 reactions, 41 are predicted to proceed with no intervening barrier. For the remaining 73 reactions, transition states and their corresponding barrier heights have been explored using second-order perturbation theory (MP2) with the aug-cc-pVDZ basis set. Final energies for the reaction barriers were obtained using both MP2 with the aug-cc-pVTZ basis set and coupled cluster theory (CCSD(T)) with the aug-cc-pVDZ basis set. CCSD(T)/aug-cc-pVTZ energies were estimated by assuming additivity ...