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Fullerenes, Nanotubes and Carbon Nanostructures Volume 14, 2006 - Issue 2-3
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Original Articles

New Hollow SiO2 Clusters: Structure, Energy and Electronic Characteristics

V. I. Artyukhov Institute of Biochemical Physics RAS, Moscow, Russia
&
L. A. Chernozatonskii Institute of Biochemical Physics RAS, Moscow, RussiaCorrespondence[email protected]
Pages 545-550 | Published online: 22 Aug 2006
 
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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.

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