Density functional theory calculations of 95Mo NMR parameters in solid-state compounds.
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.
Cuny
Jérôme
J
Sciences Chimiques de Rennes, UMR 6226, CNRS-Ecole Nationale Supérieure de Chimie de Rennes, Avenue du Général Leclerc, CS 50837, 35708 Rennes cedex 7, France.
Furet
Eric
E
Gautier
Régis
R
Le Pollès
Laurent
L
Pickard
Chris J
CJ
d'Espinose de Lacaillerie
Jean-Baptiste
JB
D000465:Algorithms; D009682:Magnetic Resonance Spectroscopy; D008982:Molybdenum / Q000737:chemistry*
D008982:Molybdenum