Structures and properties of silicon oxide clusters by theoretical investigations

In this paper, we outline our computational work in the area of silicon oxide clusters. To reduce the computational cost, we designed an economic basis set for silicon oxide systems, and reliable structures were obtained by this approach. To reveal the formation mechanism of silicon nanowires, we investigated the structures and properties of silicon suboxide clusters in particular monoxide clusters that play an important role in the oxide-assisted growth. And to improve our understanding of the silicon dioxide clusters and to bridge the gap between gas phase and solid phase silica, we proposed several models based on the two-membered ring (2MR), three-membered ring (3MR), four-membered ring (4MR), the hybrid of the 2MR and 3MR, or the 3MR and 4MR. © Springer Science+Business Media, LLC 2006.