Computational approach to the reaction dynamics associated with the formation and crystallization of hydrogenated silicon clusters

Abstract

The present paper focuses on the application of semiempirical quantum molecular dynamics to explore: 1) the reaction dynamics of the elementary reaction ${\mathrm{Si}}^{+}{\mathrm{(}}^2\mathrm{P}\mathrm{)}+{\mathrm{H}}_2$ , which is believed to play a significant role in the growth of thin silicon films, and 2) the dynamics of hydrogenated silicon nanoparticle growth (up to a size of about 1.1 nm) making use of predetermined parameters obtained from fluid model dynamics calculations to describe the experimentally employed silane plasma conditions. It has been shown that PM3 gives an adequate description of the silicon-hydrogen interactions that allows us to use it in conjunction with molecular dynamics simulation techniques to explore more in detail the dynamics of the ${\mathrm{Si}}^{+}{\mathrm{(}}^2\mathrm{P}\mathrm{)}+{\mathrm{H}}_2$ reaction and even the growth and crystallization dynamics of small silicon nanoclusters. This success makes PM3 molecular dynamics a promising candidate for future in-depth explorations of chemical reactions involving silicon and hydrogen atoms.