Structures and Energetics of Some Potential Intermediates in Titanium Nitride Chemical Vapor Deposition:  TiCl m (NH2) n , TiCl m (NH2) n NH, and TiCl m (NH2) n N. An ab Initio Molecular Orbital Study

• Published in: The journal of physical chemistry. B Vol. 102; no. 26; pp. 5152 - 5157
• Main Authors: Baboul, Anwar G, Schlegel, H. Bernhard
• Format: Journal Article
• Language: English
• Published: American Chemical Society 25.06.1998
• ISSN: 1520-6106; 1520-5207
• DOI: 10.1021/jp9810668

The various potential intermediates in the chemical vapor deposition production of TiN films have been studied using a variant of the G2 level of theory. The structures of TiCl m (NH2) n , 0 ≤ m + n ≤ 4, TiCl m (NH2) n NH, 0 ≤ m + n ≤ 2, and TiCl m (NH2) n N, 0 ≤ m + n ≤ 1, were optimized at B3LYP level of theory with the Wachters−Hay basis set for Ti and the 6-311G(d) basis set for H, N, and Cl. The energies were calculated at the MP4 and QCI levels with these basis sets augmented by multiple sets of polarization and diffuse functions using the B3LYP optimized geometries. Bond dissociation energies, heats of atomization, heats of formation, and entropies have been calculated at this modified G2 level of theory.