Kinetics of SiHCl3 and SiCl4 evolution in Si(s)-HCl(g) system simulated by ab-initio MO

Nagahiro Saito, Takahiro Ishizaki, Akio Fuwa

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3 Citations (Scopus)


A reaction model for a HCl(g)-Si(s) system is proposed in this study as follows: first, SiCl2(g) and H2(g) are produced by a heterogeneous surface reaction, and then SiHCl3(g) and SiH2Cl2(g) are produced by the homogeneous reaction between SiCl2(g) and HCl(g) and between SiCl2(g) and H2(g), respectively; finally, SiCl4(g) and SiHCl3(g) are produced by the homogeneous reaction between SiHCl3(g) and HCl(g) and between SiH2Cl2(g) and HCl(g), respectively. The mechanism in the first heterogeneous surface reaction step has been studied extensively in the past. However, the detail of the subsequent homogeneous reactions has not yet been understood. It is important to get information of the chemical kinetics of the reactions derived from the reaction intermediate of SiCl2(g) in the SiCl2(g)-HCl(g)-H2(g) system, so the most plausible elementary reactions of reversible unimolecular fission and chain reaction are proposed here. The structures of the molecules formed in these reactions are optimized using the minimization principle of energy calculated by ab-initio molecular orbital method and also their rate constants are calculated by conventional transition state theory. Using these rate constants, the ordinary differential equations are solved on mass balance, and the time dependent concentration profile of respective chemical species and the prior reaction paths are discussed in this study.

Original languageEnglish
Pages (from-to)383-392
Number of pages10
JournalUnknown Journal
Issue number3
Publication statusPublished - 2000 Mar
Externally publishedYes

ASJC Scopus subject areas

  • General Engineering


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