Theoretical study of the thermochemistry of molecules in the Si-C-Cl-H system

Journal Article · Thu Jan 21 04:00:00 EST 1993 · Journal of Physical Chemistry; (United States)

DOI:https://doi.org/10.1021/j100105a031· OSTI ID:6348457

Allendorf, M D; Melius, C F ^[1]

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1. Sandia National Laboratories, Livermore, CA (United States)

Ab initio electronic structure calculations coupled with empirical corrections are used to obtain a self-consistent set of heats of formation for molecules in the series CH[sub n]SiCl[sub m] (n, m = 0-3) and for selected molecules in the series (CH[sub 3])[sub n]SiH[sub m]Cl[sub p]. Heats of formation are also reported for the series Cl[sub n]SiSiCl[sub m] (m, n = 0-3) and for HC[triple bond]CSiCl[sub 2]H and H[sub 2]C[triple bond]CH(SiCl[sub 2]H). Gibbs free energies as a function of temperature and standard entropies are given for all molecules in the study. Heats of formation are used to evaluate potential pathways for the decomposition of Cl[sub 3]SiCH[sub 3], a common silicon carbide chemical vapor deposition precursor. The analysis includes the calculation of the transition state for the 1,2-elimination of HCl from Cl[sub 3]SiCH[sub 3]. 37 refs., 2 figs., 7 tabs.

• OSTI ID: 6348457
• Journal Information: Journal of Physical Chemistry; (United States), Journal Name: Journal of Physical Chemistry; (United States) Vol. 97:3; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
CHEMICAL COATING
CHEMICAL REACTIONS
CHEMICAL VAPOR DEPOSITION
CHLORINE COMPOUNDS
DECOMPOSITION
DEPOSITION
ELECTRONIC STRUCTURE
ENERGY
ENTHALPY
ENTROPY
FORMATION HEAT
FREE ENERGY
HALOGEN COMPOUNDS
HYDRIDES
HYDROGEN COMPOUNDS
MATHEMATICAL MODELS
ORGANIC COMPOUNDS
ORGANIC SILICON COMPOUNDS
PHYSICAL PROPERTIES
REACTION HEAT
SILANES
SILICON COMPOUNDS
SURFACE COATING
THERMODYNAMIC PROPERTIES