Geometric and electronic structures of silicon oxide clusters

A systematic study on the geometric and electronic structures of ground-sta te silicon oxide clusters (SinOm, where n, m = 1-8) has been performed usin g molecular orbital and density functional theories. We find that most of t he structures contain planar or buckled ring units. Pendent silicon atoms b onded only to a single oxygen atom are found in silicon-rich clusters. Oxyg en-rich clusters have perpendicular planar rings, while silicon monoxide li ke clusters usually form a large buckled ring. Structures made up of tetrah edrally bonded units are found only in two clusters, Furthermore, the energ y gap and net charge distribution for clusters with different silicon:oxyge n ratios have been calculated.