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Sadoc, A., Biswal, M., Body, M., Legein, C., Boucher, F., Massiot, D. & Fayon, F. (2014) NMR parameters in column 13 metal fluoride compounds (AlF3, GaF3, InF3 and TlF) from first principle calculations. Solid State Nucl. Magn. Reson. 59-60 1–7.
Added by: Florent Boucher (2016-04-29 09:26:44) |
| Type de référence: Article DOI: 10.1016/j.ssnmr.2014.01.001 Numéro d'identification (ISBN etc.): 0926-2040 Clé BibTeX: Sadoc2014 Voir tous les détails bibliographiques  |
Catégories: ST2E Créateurs: Biswal, Body, Boucher, Fayon, Legein, Massiot, Sadoc Collection: Solid State Nucl. Magn. Reson. |
Consultations : 1/500
Indice de consultation : 3% Indice de popularité : 0.75% |
| Résumé |
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The relationship between the experimental F-19 isotropic chemical shift and the isotropic shielding calculated using the gauge including projector augmented-wave (GlPAW) method with PBE functional is investigated in the case of GaF3, InF3, TlF and several AlF3 polymorphs. It is shown that the linear correlation between experimental and DFT-PBE calculated values previously established on alkali, alkaline earth and rare earth of column 3 basic fluorides (Sadoc et al., Phys. Chem. Chem. Phys. 13 (2011) 18539-18550) remains valid in the case of column 13 metal fluorides, indicating that it allows predicting F-19 solid state NNW spectra of a broad range of crystalline fluorides with a relatively good accuracy. For the isostructural alpha-AlF3, GaF3 and InF3 phases, PBE-DFT geometry optimization leads to noticeably overbended M-F-M bond angles and underestimated Al-27, Ga-71 and In-115 calculated quadrupolar coupling constants. For the studied compounds, whose structures are built of corner shared MF6 octahedra, it is shown that the electric field gradient (EFG) tensor at the cationic sites is not related to distortions of the octahedral units, in contrast to what previously observed for isolated AlF6 octahedra in fluoroaluminates. (C) 2014 Elsevier Inc. All rights reserved,
Added by: Florent Boucher |