000172784 001__ 172784
000172784 005__ 20180913061024.0
000172784 0247_ $$2doi$$a10.1088/0953-8984/22/14/145501
000172784 02470 $$2ISI$$a000275967400010
000172784 037__ $$aARTICLE
000172784 245__ $$aFirst-principles investigation of the relation between structural and NMR parameters in vitreous GeO2
000172784 269__ $$a2010
000172784 260__ $$c2010
000172784 336__ $$aJournal Articles
000172784 520__ $$aNMR 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.
000172784 6531_ $$aBond-Angle Distribution
000172784 6531_ $$aQuadrupolar Coupling Parameters
000172784 6531_ $$aGermanium-Dioxide
000172784 6531_ $$aNa-23 Nmr
000172784 6531_ $$aO-17
000172784 6531_ $$aGlasses
000172784 6531_ $$aSilica
000172784 6531_ $$aCrystals
000172784 6531_ $$aSi-29
000172784 700__ $$aKibalchenko, Mikhail
000172784 700__ $$aYates, Jonathan R.
000172784 700__ $$0241891$$aPasquarello, Alfredo$$g109250
000172784 773__ $$j22$$q-$$tJournal Of Physics-Condensed Matter
000172784 909C0 $$0252232$$pCSEA$$xU10186
000172784 909CO $$ooai:infoscience.tind.io:172784$$pSB$$particle
000172784 917Z8 $$x109250
000172784 937__ $$aEPFL-ARTICLE-172784
000172784 973__ $$aEPFL$$rREVIEWED$$sPUBLISHED
000172784 980__ $$aARTICLE