Density Functional Theory Calculations of 95Mo NMR Parameters in Solid-State Compounds

✍ Scribed by Jérôme Cuny; Eric Furet; Régis Gautier; Laurent Le Pollès; Chris J. Pickard; Jean-Baptiste d'Espinose de Lacaillerie

• Publisher: John Wiley and Sons
• Year: 2009
• Tongue: English
• Weight: 351 KB
• Volume: 10
• Category: Article
• ISSN: 1439-4235
• DOI: 10.1002/cphc.200900586

✦ Synopsis

Abstract

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.