Ab Initio Study on Thermal and Chemical Stabilities of Silicon Monoxide Clusters

Abstract

By performing density functional theoretical calculations, we evaluate the thermal and chemical stabilities of two isomer series of silicon monoxide clusters, namely, silicon segregated clusters and silicon cored clusters, which may act as precursors to silicon nanowire synthesis. The results show that the former favor dissociation at the growth temperature of the silicon nanowire, as revealed in dissociation path searches and molecular dynamic simulations, with reactivity with oxygen that is greater in the former than in the latter. We expect our results to provide some insight into the nucleation and growth mechanism of silicon nanostructures.