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CVD Reactions of TiCl 4 with Ammonia: a Quantum Chemical Study
Author(s) -
Huang TingTing,
Tan Kai,
Lin MengHai,
Zhang QianEr
Publication year - 2007
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200790176
Subject(s) - chemistry , quantum chemical , polymerization , reaction mechanism , basis set , ammonia , chemical reaction , chemical vapor deposition , density functional theory , monomer , polymer , computational chemistry , photochemistry , molecule , organic chemistry , catalysis
Based on density functional calculations, the mechanism and the energetic course of the chemical vapor deposition (CVD) reaction of TiCl 4 with NH 3 were studied at the level of B3LYP with 6‐311g(d) basis set. Furthermore, the polymerization processes of dimerization, trimerization and tetramerization were investigated. The calculation results indicate that the formation of polymers is favored at the elimination reaction. On the basis of the calculated energetics, a possible mechanism of the reduction reaction has been proposed.