Formation of Silicon Carbide Nanoclusters in the Process of Methyltrichlorosilane Oligomerization.

On the basis of quantum-chemical analysis, it has been shown that the formation of silicon carbide nanoclusters can occur due to the chemical reaction between two CH3SiCl3 molecules on the first step of the process with the subsequent reaction between CH3SiCl3 and the formed clusters, rather than due to the homolytic C–Si bond rupture in the CH3SiCl3 molecule. Cases where a chlorine atom of a CH3SiCl3 molecule interacts with one hydrogen atom of another CH3SiCl3 molecule or cluster, and three chlorine atoms of a methyltrichlorosilane molecule form a three-center complex with three hydrogen atoms of a cluster have been considered. It is shown that the second case leads to the formation of SiC nanoparticles. [ABSTRACT FROM AUTHOR]