Abstract
The local and medium-range structure of the 20CaO·20Al2O3·60SiO2 glass generated by classical molecular dynamics simulations has been compared to NMR experiments by computing the 27Al and 17O NMR parameters and NMR spectra from first-principles simulations. The calculation of the NMR parameters (chemical shielding and quadrupolar parameters), which are then used to simulate solid-state MAS and 3QMAS NMR spectra, is achieved by the gauge including projector augmented-wave and the projector augmented-wave methods on the DFT-PBE relaxed structure. The NMR spectra calculated with the present approach are found to be in excellent agreement with the experimental data, providing an unambiguous view of the local and medium-range structure of aluminosilicate glasses.
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Acknowledgments
The authors thank the Italian Ministry of University and Research for funding (Project COFIN2008, prot. 2008J9RNB3 “Integrazione Temporale per l’Evoluzione Molecolare”). A. P. thanks Dr. Thibault Charpentier of the CEA, IRAMIS, Service Interdisciplinaire sur les Systémes Moléculaires et Matériaux (Paris, France) for fruitful discussions.
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Dedicated to Professor Vincenzo Barone and published as part of the special collection of articles celebrating his 60th birthday.
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Pedone, A., Gambuzzi, E., Malavasi, G. et al. First-principles simulations of the 27Al and 17O solid-state NMR spectra of the CaAl2Si3O10 glass. Theor Chem Acc 131, 1147 (2012). https://doi.org/10.1007/s00214-012-1147-5
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DOI: https://doi.org/10.1007/s00214-012-1147-5