Geometric and electronic structures of silicon oxide clusters

A systematic study on the geometric and electronic structures of ground-state silicon oxide clusters (Si_nO_m. where n, m = 1 -8) has been performed using molecular orbital and density functional theories. We find that most of the structures contain planar or buckled ring units.' Pendent silicon atoms bonded only to a single oxygen atom are found in silicon-rich clusters. Oxygen-rich clusters have perpendicular planar rings, while silicon monoxide like clusters usually form a large buckled ring. Structures made up of tetrahedrally bonded units are found only in two clusters. Furthermore, the energy gap and net charge distribution for clusters with different silicon:oxygen ratios have been calculated. © 2001 American Chemical Society.