Formation of Silicon Carbide Nanoclusters in the Process of Methyltrichlorosilane Oligomerization

• Published in: Theoretical and experimental chemistry Vol. 58; no. 5; pp. 336 - 341
• Main Authors: Sylenko, P. M., Pokropivny, A. V., Andrushchenko, D. I., Solonin, Yu.M.
• Format: Journal Article
• Language: English
• Published: New York Springer US 01-11-2022; Springer; Springer Nature B.V
• Subjects: Analysis; Chemical analysis; Chemical reactions; Chemistry; Chemistry and Materials Science; Chemistry/Food Science; Chlorine; Clusters; Hydrogen; Hydrogen atoms; Nanoclusters; Nanoparticles; Oligomerization; Oligomers; Quantum chemistry; Silicon; Silicon carbide; Trichloromethylsilane; CVD method; methyltrichlorosilane; quantum chemistry calculations; silicon carbide; infrared spectra
• ISSN: 0040-5760; 1573-935X
• DOI: 10.1007/s11237-023-09749-6

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 CH
3
SiCl
3
molecules on the first step of the process with the subsequent reaction between CH
3
SiCl
3
and the formed clusters, rather than due to the homolytic C–Si bond rupture in the CH
3
SiCl
3
molecule. Cases where a chlorine atom of a CH
3
SiCl
3
molecule interacts with one hydrogen atom of another CH
3
SiCl
3
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.