Abstract
Solid-state 77Se NMR measurements, first-principles mol. dynamics and DFT calcns. 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 initialize mol. dynamics runs for the chalcogenide glasses. The 77Se NMR spectra calcd. on the basis of the structural models deduced from these simulations are consistent with the exptl. spectrum.