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29Si solid state NMR of hydroxyl groups in silica from first principle calculations by Jordi Casanovas; Gianfranco Pacchioni; Francesc Illas is a Materials Science article available to read on EtoBox.

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We report the results of first principles Hartree-Fock (HF) and density functional theory (DFT) calculations on the 1 H, 29 Si and 17 O NMR chemical shifts 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 models derived from crystalline a-quartz and the nuclear magnetic shielding properties have been determined according to the GIAO method. Quantitative agreement with the available experimental data has been obtained at the DFT level.

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Author

Jordi Casanovas; Gianfranco Pacchioni; Francesc Illas

Publisher

Elsevier Science; Elsevier ; Elsevier Ltd; Elsevier BV (ISSN 0921-5107)

Published

1999

Language

EN

Field

Materials Science (Physical Sciences)