- Abstract:
-
NMR parameters of (73)Ge and (17)O in vitreous GeO(2) and quartz GeO(2), including the isotropic shifts, the quadrupole coupling constants C(Q), and the electric-field-gradient asymmetry parameters η, are determined through density functional calculations. Clear correlations are established between (73)Ge shifts and the mean of the four neighboring Ge-O-Ge bond angles, and between C(Q) and η parameters of (17)O and the local Ge-O-Ge angle. Available experimental data for C(Q) and the correspo...
Expand abstract - Publication status:
- Published
- Publisher copy:
- 10.1088/0953-8984/22/14/145501
-
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- Journal:
- Journal of physics. Condensed matter : an Institute of Physics journal
- Volume:
- 22
- Issue:
- 14
- Pages:
- 145501
- Publication date:
- 2010-04-05
- DOI:
- EISSN:
-
1361-648X
- ISSN:
-
0953-8984
- URN:
-
uuid:e2ed60ed-1ca1-4324-819d-d50cca875261
- Source identifiers:
-
178925
- Local pid:
- pubs:178925
- Language:
- English
- Copyright date:
- 2010
Journal article
First-principles investigation of the relation between structural and NMR parameters in vitreous GeO2.
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