Si-O-Si bond-angle distribution in vitreous silica from first-principles 29Si NMR analysis

被引：162

作者：

Mauri, F

Pasquarello, A

Pfrommer, BG

Yoon, YG

Louie, SG

机构：

[1] Lab Mineral Cristallog Paris, F-75252 Paris, France

[2] Inst Romand Rech Numer Phys Mat, IRRMA, CH-1015 Lausanne, Switzerland

[3] PPH Ecublens, Ecole Polytech Fed Lausanne, CH-1015 Lausanne, Switzerland

[4] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA

[5] Lawrence Berkeley Lab, Div Mat Sci, Berkeley, CA 94720 USA

来源：

PHYSICAL REVIEW B | 2000年 / 62卷 / 08期

关键词：

D O I：

10.1103/PhysRevB.62.R4786

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The 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.

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页码：R4786 / R4789

页数：4

相关论文

共 34 条

[1] REFINEMENT OF STRUCTURE OF VITREOUS SILICA [J].

SILVA, JRGD ;

PINATTI, DG ;

ANDERSON, CE ;

RUDEE, ML .

PHILOSOPHICAL MAGAZINE, 1975, 31 (03) :713-717

[2]

DOLLASE WA, 1976, AM MINERAL, V61, P971

[3] DETERMINATION OF THE SI-O-SI BOND ANGLE DISTRIBUTION IN VITREOUS SILICA BY MAGIC ANGLE SPINNING NMR [J].

Dupree, R ;

Pettifer, RF .

NATURE, 1984, 308 (5959) :523-525

[4] A SEMI-EMPIRICAL QUANTUM-CHEMICAL RATIONALIZATION OF THE CORRELATION BETWEEN SIOSI ANGLES AND SI-29 NMR CHEMICAL-SHIFTS OF SILICA POLYMORPHS AND FRAMEWORK ALUMINOSILICATES (ZEOLITES) [J].

ENGELHARDT, G ;

RADEGLIA, R .

CHEMICAL PHYSICS LETTERS, 1984, 108 (03) :271-274

[5] QUANTIFICATION OF THE DISORDER IN NETWORK-MODIFIED SILICATE-GLASSES [J].

FARNAN, I ;

GRANDINETTI, PJ ;

BALTISBERGER, JH ;

STEBBINS, JF ;

WERNER, U ;

EASTMAN, MA ;

PINES, A .

NATURE, 1992, 358 (6381) :31-35

[6] EMPIRICAL 3-BODY POTENTIAL FOR VITREOUS SILICA [J].

FEUSTON, BP ;

GAROFALINI, SH .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (09) :5818-5824

[7] EXPLORATION OF STRUCTURE, ELECTRON-DENSITY DISTRIBUTION, AND BONDING IN COESITE WITH FOURIER AND PSEUDOATOM REFINEMENT METHODS USING SINGLE-CRYSTAL X-RAY-DIFFRACTION DATA [J].

GEISINGER, KL ;

SPACKMAN, MA ;

GIBBS, GV .

JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (12) :3237-3244

[8] SI-29 MAS NMR-STUDIES OF THE SPIN-LATTICE RELAXATION-TIME AND BOND-ANGLE DISTRIBUTION IN VITREOUS SILICA [J].

GLADDEN, LF ;

CARPENTER, TA ;

ELLIOTT, SR .

PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 1986, 53 (04) :L81-L87

[9] NEUTRON-SCATTERING FROM VITREOUS SILICA .4. TIME-OF-FLIGHT DIFFRACTION [J].

GRIMLEY, DI ;

WRIGHT, AC ;

SINCLAIR, RN .

JOURNAL OF NON-CRYSTALLINE SOLIDS, 1990, 119 (01) :49-64

[10] HIGH-RESOLUTION X-RAY PHOTOELECTRON-SPECTROSCOPY AS A PROBE OF LOCAL ATOMIC-STRUCTURE - APPLICATION TO AMORPHOUS SIO2 AND THE SI-SIO2 INTERFACE [J].

GRUNTHANER, FJ ;

GRUNTHANER, PJ ;

VASQUEZ, RP ;

LEWIS, BF ;

MASERJIAN, J ;

MADHUKAR, A .

PHYSICAL REVIEW LETTERS, 1979, 43 (22) :1683-1686

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