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

Abstract

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.