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Density Functional Theory Calculations of 95Mo NMR Parameters in Solid‐State Compounds |
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| Authors: | Jérôme Cuny Eric Furet Dr Régis Gautier Dr Laurent Le Pollès Dr Chris J Pickard Prof Jean‐Baptiste d'Espinose de Lacaillerie Dr |
| Institution: | 1. 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), Fax: (+33)?2‐2323‐8199;2. Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT (UK);3. Laboratoire de Physico‐Chimie des Polymères et des Milieux Dispersés, UMR 7615 CNRS–ESPCI, 75231 Paris cedex 5 (France) |
| Abstract: | The application of periodic density functional theory‐based methods to the calculation of 95Mo 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 95Mo 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. |
| Keywords: | density functional calculations molybdenum NMR spectroscopy solid‐state structures transition metals |