Geometric and electronic structures of silicon oxide clusters

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

104 Scopus Citations
View graph of relations

Author(s)

Detail(s)

Original languageEnglish
Pages (from-to)1705-1709
Journal / PublicationJournal of Physical Chemistry B
Volume105
Issue number9
Publication statusPublished - 8 Mar 2001

Abstract

A systematic study on the geometric and electronic structures of ground-state silicon oxide clusters (SinOm. 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.

Citation Format(s)

Geometric and electronic structures of silicon oxide clusters. / Chu, T. S.; Zhang, R. Q.; Cheung, H. F.
In: Journal of Physical Chemistry B, Vol. 105, No. 9, 08.03.2001, p. 1705-1709.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review