Quantum-chemical modeling of hypervalent configurations in Se-Te glasses

Interactions of intrinsic and impurity local diamagnetic defects in amorphous selenium doped with tellurium were modeled in the cluster approximation with inclusion of electron correlation at the second-order perturbation theory (MP2) level. It was shown that formation of fourfold coordinated hyperv...

Full description

Saved in:
Bibliographic Details
Published in:Russian journal of inorganic chemistry 2012-06, Vol.57 (6), p.843-845
Main Authors: Zyubin, A. S., Chechetkina, E. A., Dembovskii, S. A.
Format: Article
Language:English
Subjects:
Approximation
Chemistry
Chemistry and Materials Science
Energy of formation
Glass
Inorganic Chemistry
Mathematical analysis
Nuclear power generation
Quantum chemistry
Selenium
Simulation
Theoretical Inorganic Chemistry
Citations: Items that this one cites
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Interactions of intrinsic and impurity local diamagnetic defects in amorphous selenium doped with tellurium were modeled in the cluster approximation with inclusion of electron correlation at the second-order perturbation theory (MP2) level. It was shown that formation of fourfold coordinated hypervalent configurations involving Se and Te atoms is significantly energetically favorable, and the local region energy can be 1 eV lower than the energy of the surrounding region composed of “normal” two-coordinate selenium atoms simulating the continuous random network of glass.
ISSN:0036-0236
1531-8613
DOI:10.1134/S0036023612060307