Si-29 solid State NMR of hydroxyl groups in silica from first principle calculations

Authors
Casanovas, J Pacchioni, G Illas, F
Citation
J. Casanovas et al., Si-29 solid State NMR of hydroxyl groups in silica from first principle calculations, MAT SCI E B, 68(1), 1999, pp. 16-21
Citations number
40
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science","Material Science & Engineering
Journal title
MATERIALS SCIENCE AND ENGINEERING B-SOLID STATE MATERIALS FOR ADVANCED TECHNOLOGY
ISSN journal
09215107 → ACNP
Volume
68
Issue
1
Year of publication
1999
Pages
16 - 21
Database
ISI
SICI code
0921-5107(199912)68:1<16:SSSNOH>2.0.ZU;2-9
Abstract
We report the results of first principles Hartree-Fock (HF) and density fun ctional theory (DFT) calculations on the H-1, Si-29 and O-17 NMR chemical s hifts of hydroxyl groups in silica. The structure of the isolated or =Si-OH of the geminal -Si(OH)(2) groups has been fully optimized from cluster mod els derived from crystalline alpha-quartz and the nuclear magnetic shieldin g properties have been determined according to the GIAO method. Quantitativ e agreement with the available experimental data has been obtained at the D FT level. (C) 1999 Elsevier Science S.A. All rights reserved.