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

Technical Report · Thu Oct 01 04:00:00 EDT 1992

OSTI ID:10184995

Allendorf, M D; Melius, C F

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}CI{sub P}, Heats of formation are also reported for the series Cl{sub n}SiSiCl{sub m} (m,n = 0-3) and for HC{equivalent_to}CSiCl{sub 2}H and H{sub 2}C=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}.

• Research Organization: Sandia National Labs., Livermore, CA (United States)
• Sponsoring Organization: USDOE, Washington, DC (United States)
• DOE Contract Number: AC04-76DR00789
• OSTI ID: 10184995
• Report Number(s): SAND--92-8623; ON: DE93002598
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360606
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201
400800
CALCULATION METHODS
CHEMICAL AND PHYSICOCHEMICAL PROPERTIES
CHEMICAL BONDS
CHEMICAL PREPARATION
CHEMICAL VAPOR DEPOSITION
CHLORINE COMPOUNDS
COMBUSTION, PYROLYSIS, AND HIGH-TEMPERATURE CHEMISTRY
ELECTRONIC STRUCTURE
FORMATION HEAT
FREE ENTHALPY
MOLECULES
PHYSICAL PROPERTIES
SILANES
THEORETICAL DATA