Jump to main content
Jump to site search

Issue 5, 2000
Previous Article Next Article

Reactions in the initial stage of the CVD of BN—a quantum chemical investigation

Author affiliations

Abstract

For a survey over the initial steps in the chemical vapor deposition of boron nitride, we have investigated the mechanism and the energetic course of the gas phase reaction of boron trichloride with ammonia at the level of second-order Møller-Plesset perturbation theory. Furthermore, we have studied dimerization and trimerization of intermediate products. The results affirm previous views that the formation of triaminoborane consists of three sequential substitutions in which a chlorine atom is exchanged for an amino group. While the overall reaction is found to be exothermic, the last substitution reaction is endothermic. In addition we have been able to show that each substitution is a two-step process: an unhindered formation of an ammonia adduct and the subsequent elimination of hydrogen chloride which proceeds through a transition state. Oligomerization and adduct formation are shown to be concurrent processes. We find that the dimerizations are also two-step reactions. At first, a van der Waals complex is formed. The following proper dimerization requires the surmounting of a barrier. From the reaction profile and the relative stabilities of oligomers and adducts we conclude that the polymerization is favored at the stage of BCl(NH2)2.

Back to tab navigation

Supplementary files

Article information


Submitted
14 Oct 1999
Accepted
14 Dec 1999
First published
21 Jan 2000

Phys. Chem. Chem. Phys., 2000,2, 955-963
Article type
Paper

Reactions in the initial stage of the CVD of BN—a quantum chemical investigation

S. Reinhardt, M. Gastreich and C. M. Marian, Phys. Chem. Chem. Phys., 2000, 2, 955
DOI: 10.1039/A908247F

Social activity

Search articles by author

Spotlight

Advertisements