Hypervalent configurations with dangling bonds in amorphous selenium: Quantum-chemical modeling

Modeling of local defects with dangling bonds appearing in amorphous selenium on the destruction of the continuous random network (CRN) induced by photoexcitation was performed in the cluster approximation with inclusion of correlation effects at the second-order perturbation theory (MP2) level. It...

Full description

Saved in:
Bibliographic Details
Published inRussian journal of inorganic chemistry Vol. 54; no. 2; pp. 264 - 266
Main Authors Zyubin, A. S., Dembovskii, S. A.
Format Journal Article
LanguageEnglish
Published Dordrecht SP MAIK Nauka/Interperiodica 01.02.2009
Subjects
Chemistry
Chemistry and Materials Science
Electronic Structure
Inorganic Chemistry
Potential Energy Surface
Dangling Bond
Average Coordination Number
Amorphous Semiconductor
Cluster Approximation
Online AccessGet full text

Cover

More Information
Summary:Modeling of local defects with dangling bonds appearing in amorphous selenium on the destruction of the continuous random network (CRN) induced by photoexcitation was performed in the cluster approximation with inclusion of correlation effects at the second-order perturbation theory (MP2) level. It was shown that the interaction of moieties with dangling bonds with metastable local defects can lead to the formation of EPR-active structures involving atoms with increased coordination numbers.
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
content type line 23
ISSN:0036-0236
1531-8613
DOI:10.1134/S0036023609020168