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Article Dans Une Revue Physical Chemistry Chemical Physics Année : 2014

A combined 77Se NMR and molecular dynamics contribution to the structural understanding of the chalcogenide glasses

Résumé

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.

Domaines

Matériaux
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Dates et versions

hal-01058335 , version 1 (26-08-2014)

Identifiants

Citer

Kateryna Sykina, Bruno Bureau, Laurent Le Pollès, Claire Roiland, Michaël Deschamps, et al.. A combined 77Se NMR and molecular dynamics contribution to the structural understanding of the chalcogenide glasses. Physical Chemistry Chemical Physics, 2014, 16, issue 33 (33), pp.17975-17982. ⟨10.1039/C4CP01486C⟩. ⟨hal-01058335⟩
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