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Article Dans Une Revue ChemPhysChem Année : 2009

Density functional theory calculations of 95Mo NMR parameters in solid-state compounds.

Résumé

The application of periodic density functional theory-based methods to the calculation of (95)Mo electric field gradient (EFG) and chemical shift (CS) tensors in solid-state molybdenum compounds is presented. Calculations of EFG tensors are performed using the projector augmented-wave (PAW) method. Comparison of the results with those obtained using the augmented plane wave + local orbitals (APW+lo) method and with available experimental values shows the reliability of the approach for (95)Mo EFG tensor calculation. CS tensors are calculated using the recently developed gauge-including projector augmented-wave (GIPAW) method. This work is the first application of the GIPAW method to a 4d transition-metal nucleus. The effects of ultra-soft pseudo-potential parameters, exchange-correlation functionals and structural parameters are precisely examined. Comparison with experimental results allows the validation of this computational formalism.

Dates et versions

hal-00861419 , version 1 (12-09-2013)

Identifiants

Citer

Jérôme Cuny, Eric Furet, Régis Gautier, Laurent Le Pollès, Chris J. Pickard, et al.. Density functional theory calculations of 95Mo NMR parameters in solid-state compounds.. ChemPhysChem, 2009, 10 (18), pp.3320-9. ⟨10.1002/cphc.200900586⟩. ⟨hal-00861419⟩
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