First-principles investigation of the relation between structural and NMR parameters in vitreous GeO2

NMR parameters of Ge-73 and O-17 in vitreous GeO2 and quartz GeO2, including the isotropic shifts, the quadrupole coupling constants C-Q, and the electric-field-gradient asymmetry parameters., are determined through density functional calculations. Clear correlations are established between Ge-73 shifts and the mean of the four neighboring Ge-O-Ge bond angles, and between CQ and. parameters of O-17 and the local Ge-O-Ge angle. Available experimental data for CQ and the corresponding established correlation are used to extract the value of 135 degrees for the average Ge-O-Ge angle in vitreous GeO2. The features of the Ge-O-Ge bond angle distribution of vitreous GeO2 derived in this work are consistent with those inferred from other experimental probes.


Publié dans:
Journal Of Physics-Condensed Matter, 22, -
Année
2010
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 Notice créée le 2011-12-16, modifiée le 2018-09-13


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