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

2013; IOP Publishing; Volume: 25; Issue: 25 Linguagem: Inglês

10.1088/0953-8984/25/25/255402

1361-648X

Filipe Vasconcelos, Sylvain Cristol, Jean‐François Paul, Laurent Delevoye, Francesco Mauri, Thibault Charpentier, G. Le Caër,

NMR spectroscopy and applications

The extended Czjzek model (ECM) is applied to the distribution of NMR parameters of a simple glass model (sodium metaphosphate, NaPO3) 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. The 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 CQ ∝ |Vzz| and the asymmetry parameter ηQ 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.