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research article
Structural Composition of First-Neighbor Shells in GeSe2 and GeSe4 Glasses from a First-Principles Analysis of NMR Chemical Shifts
Isotropic chemical shifts and quadrupole coupling parameters of Se-77 and Ge-73 nuclei in GeSe2 and GeSe4 glasses are determined through density-functional NMR calculations on amorphous model structures generated by ab initio molecular dynamics. The comparison with experimental NMR spectra enables structural assignments for Se-77 chemical shifts, pointing to fractional compositions of nearest-neighbor coordinations which are consistent with both neutron diffraction and NMR experiments.
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Type
research article
Web of Science ID
WOS:000289403200073
Authors
Publication date
2011
Publisher
Published in
Volume
115
Start page
7755
End page
7759
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
December 16, 2011