Electric field gradient calculations in paramagnetic compounds using the PAW approach. Application to 23Na NMR in layered vanadium phosphates
| Autor: | L. Le Polles, Jérôme Cuny, E. Le Fur, Eric Furet, Romain Gautier, Jonathan R. Yates |
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| Rok vydání: | 2010 |
| Předmět: |
Plane wave
Vanadium chemistry.chemical_element 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Pseudopotential Paramagnetism chemistry Computational chemistry Ab initio quantum chemistry methods Diamagnetism Physical chemistry General Materials Science Density functional theory 0210 nano-technology Electric field gradient |
| Zdroj: | Magnetic Resonance in Chemistry. 48:S171-S175 |
| ISSN: | 0749-1581 |
| Popis: | This article presents ab initio calculations of electric field gradient (EFG) parameters as a tool for the structural characterization of paramagnetic crystalline compounds. Previously reported ²³Na NMR parameters of vanadium + IV containing vanado-phosphate compounds were computed within density functional theory using both cluster and fully periodic approaches. Quadrupolar parameter values measured by ²³Na NMR experiments were reproduced with a level of accuracy comparable to that achievable in diamagnetic compounds and allowed the assignment of observed ²³Na NMR signals. This work demonstrates the utility of the periodic planewave pseudopotential + PAW approach for the calculation of EFG parameters in paramagnetic compounds. |
| Databáze: | OpenAIRE |
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