Kibalchenko, Mikhail
Yates, Jonathan R.
Pasquarello, Alfredo
Firstprinciples investigation of the relation between structural and NMR parameters in vitreous GeO2
Journal Of PhysicsCondensed Matter
10.1088/09538984/22/14/145501
22

NMR parameters of Ge73 and O17 in vitreous GeO2 and quartz GeO2, including the isotropic shifts, the quadrupole coupling constants CQ, and the electricfieldgradient asymmetry parameters., are determined through density functional calculations. Clear correlations are established between Ge73 shifts and the mean of the four neighboring GeOGe bond angles, and between CQ and. parameters of O17 and the local GeOGe angle. Available experimental data for CQ and the corresponding established correlation are used to extract the value of 135 degrees for the average GeOGe angle in vitreous GeO2. The features of the GeOGe bond angle distribution of vitreous GeO2 derived in this work are consistent with those inferred from other experimental probes.
BondAngle Distribution;
Quadrupolar Coupling Parameters;
GermaniumDioxide;
Na23 Nmr;
O17;
Glasses;
Silica;
Crystals;
Si29;
2010