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

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