000141672 001__ 141672
000141672 005__ 20181203021718.0
000141672 0247_ $$2doi$$a10.1103/PhysRevB.62.R4786
000141672 022__ $$a0163-1829
000141672 02470 $$2ISI$$a000089003200005
000141672 02470 $$2DAR$$a2671
000141672 037__ $$aARTICLE
000141672 245__ $$aSi-O-Si bond-angle distribution in vitreous silica from first-principles Si-29 NMR analysis
000141672 260__ $$c2000
000141672 269__ $$a2000
000141672 336__ $$aJournal Articles
000141672 520__ $$aThe correlation between Si-29 chemical shifts and Si-O-Si bond angles in SiO2 is determined within density-functional theory for the full range of angles present in vitreous silica. This relation closely reproduces measured shifts of crystalline polymorphs. The knowledge of the correlation allows us to reliably extract from the experimental NMR spectrum the mean (151 degrees) and the standard deviation (11 degrees) of the Si-O-Si angular distribution of vitreous silica. In particular, we show that the Mozzi-Warren Si-O-Si angular distribution is not consistent with the NMR data. This analysis illustrates the potential of our approach for structural determinations of silicate glasses.
000141672 700__ $$aMauri, F.
000141672 700__ $$0241891$$aPasquarello, A.$$g109250
000141672 700__ $$aPfrommer, B. G.
000141672 700__ $$aYoon, Y. G.
000141672 700__ $$aLouie, S. G.
000141672 773__ $$j62$$k8$$qR4786-R4789$$tPhysical Review B
000141672 909C0 $$0252232$$pCSEA$$xU10186
000141672 909CO $$ooai:infoscience.tind.io:141672$$pSB$$particle
000141672 937__ $$aCSEA-ARTICLE-2000-004
000141672 970__ $$a156/CSEA
000141672 973__ $$aEPFL$$rREVIEWED$$sPUBLISHED
000141672 980__ $$aARTICLE