Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass. - Université de Rennes Accéder directement au contenu
Article Dans Une Revue Journal of Physics: Condensed Matter Année : 2013

Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass.

Résumé

The Extended Czjzek Model (ECM) is applied to the distribution of NMR parameters of a simple glass model (sodium metaphosphate, $\mathrm{NaPO_3}$) obtained by Molecular Dynamics (MD) simulations. Accurate NMR tensors, Electric Field Gradient (EFG) and Chemical Shift Anisotropy (CSA), are calculated from Density Functional Theory (DFT) within the well-established PAW/GIPAW framework. Theoretical results are compared to experimental high-resolution solid-state NMR data and are used to validate the considered structural model. The distributions of the calculated coupling constant $C_Q\propto |V_{zz}|$ and of the asymmetry parameter $\eta_Q$ that characterize the quadrupolar interaction are discussed in terms of structural considerations with the help of a simple point charge model. Finally, the ECM analysis is shown to be relevant for studying the distribution of CSA tensor parameters and gives new insight into the structural characterization of disordered systems by solid-state NMR.

Dates et versions

hal-00828448 , version 1 (31-05-2013)

Identifiants

Citer

Filipe Vasconcelos, Sylvain Cristol, Jean-François Paul, Laurent Delevoye, Francesco Mauri, et al.. Extended Czjzek model applied to NMR parameter distributions in sodium metaphosphate glass.. Journal of Physics: Condensed Matter, 2013, 25 (25), pp.255402. ⟨10.1088/0953-8984/25/25/255402⟩. ⟨hal-00828448⟩
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