title: A combined ⁷⁷Se NMR and molecular dynamics contribution to the structural understanding of the chalcogenide glasses.
abstract: Solid-state (77)Se NMR measurements, first-principles molecular dynamics and DFT calculations of NMR parameters were performed to gain insight into the structure of selenium-rich GexSe(1-x) glasses. We recorded the fully-relaxed NMR spectra on natural abundance and 100% isotopically enriched GeSe4 samples, which led us to reconsider the level of structural heterogeneity in this material. In this paper, we propose an alternative procedure to initialise molecular dynamics runs for the chalcogenide glasses. The (77)Se NMR spectra calculated on the basis of the structural models deduced from these simulations are consistent with the experimental spectrum.
authors: Institut des Sciences Chimiques de Rennes - UMR 6226 - ENSCR, 11 allée de Beaulieu, CS50837, 35708 Rennes Cedex 7, France. eric.furet@ensc-rennes.fr.
authors: Kateryna
authors: K
authors: Sykina
authors: Bruno
authors: B
authors: Bureau
authors: Laurent
authors: L
authors: Le Pollès
authors: Claire
authors: C
authors: Roiland
authors: Michaël
authors: M
authors: Deschamps
authors: Chris J
authors: CJ
authors: Pickard
authors: Eric
authors: E
authors: Furet