Abstract
Structural, energetic and electronic properties of polyhedral silica clusters are studied using density‐functional theory. Topology of polyhedral clusters is considered, and a new type of clusters is proposed. For two topological types of clusters (trigonal and tetragonal), new stable structures have been found. The dependences of bonding energy and HOMO‐LUMO gap on the geometry of a cluster are analyzed.
Acknowledgment
This work was done within the RFBR grant N 05‐02‐17443 and DFG/RAS grant N 436 RUS 113/785.