Skip to Main content Skip to Navigation
New interface
Journal articles

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

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.
Document type :
Journal articles
Complete list of metadata

https://hal.archives-ouvertes.fr/hal-01058335
Contributor : Corinne Perier Connect in order to contact the contributor
Submitted on : Tuesday, August 26, 2014 - 4:01:02 PM
Last modification on : Monday, November 7, 2022 - 5:24:33 PM

Identifiers

Citation

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⟩

Share

Metrics

Record views

131