CVD Reactions of TiCl₄ with Ammonia: a Quantum Chemical Study

Abstract

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.

Photocatalytic activities of N-doped nano-titanias and titanium nitride

“…The common methods of synthesizing pure titanium nitride (rather than low level N-doped titania) include physical vapour deposition (PVD), 36 reactive sputtering, 37 cathodic arc deposition, 38,39 plasma-gas reaction, 40 and CVD. 41 Methods such as PVD and CVD are less effective in synthesizing nano-sized products (products tend to be in the m size range). 34,41 TiN powders prepared by plasma-gas phase reaction have a smaller particle size (ca.…”

“…41 Methods such as PVD and CVD are less effective in synthesizing nano-sized products (products tend to be in the m size range). 34,41 TiN powders prepared by plasma-gas phase reaction have a smaller particle size (ca. 10 nm) but they also have a high oxygen content (ca.…”