New hollow SiO2 clusters:: Structure, energy and electronic characteristics

被引：4
|
作者：
Artyukhov, V. I. [1 ]
Chernozatonskii, L. A. [1 ]
机构：
[1] RAS, Inst Biochem Phys, Moscow 119991, Russia
来源：
FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES | 2006年 / 14卷 / 2-3期
关键词：
silica; polyhedral clusters; DFT calculations;
D O I：
10.1080/15363830600666670
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
引用
收藏
页码：545 / 550
页数：6
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