Properties of Si-H-O clusters and luminescence
CNR, Istituto LAMEL - Via Gobetti 101, 40129 Bologna, Italy
Accepted: 9 May 1996
In this work the structure and the electronic configuration of polymorphous compound clusters of size formed by Si, O, H are studied by using semi-empirical methods of the type LCAO. A decrease of the HOMO-LUMO gap with the increase of the cluster size is generally observed. The effect, however, depends in a complex manner on the geometry and on the composition of the cluster.
PACS: 31.15.Ct – Semi-empirical and empirical calculations (differential overlap, Hückel, PPP methods, etc.) / 36.20.Hb – Configuration (bonds, dimensions)
© EDP Sciences, 1996