Theoretical study of the polymer molecules (TeO2)n as model systems for the local structure in TeO2 glass

O. Noguera, M. Smirnov, A. P. Mirgorodsky, T. Merle-Méjean, P. Thomas, J. C. Champarnaud-Mesjard

Research outputpeer-review

26 Citations (Scopus)

Abstract

Stable (TeO2)n polymers (n < 7) in the form of chains, rings and three-dimensional entities are studied through the ab initio B3LYP calculations including their Raman spectra, polarizabilities and hyperpolarizabilities. The 3D-polymers are found to be the most stable, and can be proposed as the model fragments of TeO2 glass. According to the calculations, the huge hyperpolarizability of TeO2-based compounds is likely to be related to the essentially delocalized electron states (inherent to polymerized systems), and not to the electron lone pairs of tellurium atoms.

Original languageEnglish
Pages (from-to)734-737
Number of pages4
JournalJournal of Non-Crystalline Solids
Volume345-346
DOIs
Publication statusPublished - 15 Oct 2004
EventPhysics of Non-Crystalline Solids 10 - Parma
Duration: 15 Oct 200415 Oct 2004

Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Materials Chemistry

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