This paper presents results of first-principles calculations of nuclear magnetic resonance (NMR) parameters: the chemical shielding tensor and the electric field gradient tensor, of some crystalline and amorphous sodium silicate systems. The calculations have been performed using the recently introduced gauge including projector augmented wave (GIPAW) method, which was especially devised for periodic systems. It provides an attractive alternative to the cluster approximation, used in the previous NMR theoretical studies of silicates systems. Moreover, within the GIPAW formalism, amorphous systems can be efficiently described via a supercell approach as demonstrated in this work. Five reference crystalline compounds of known structure (alpha-quartz, alpha-cristobalite SiO2, and the sodium silicates Na2SiO3, alpha-Na2Si2O5, and beta-Na2Si2O5) and two molecular dynamics models of the sodium tetrasilicate glass Na2Si4O9 (NS4) have been studied. The NS4 glass models were generated by a combination of classical and Car-Parrinello molecular dynamics simulations. The good agreement of the simulated Si-29 MAS NMR and O-17,Na-23 3Q-MAS NMR spectra with the corresponding experimental data demonstrates the accuracy of the GIPAW method. Using these numerically generated data, we have also been able to gain insight into the correlation between NMR parameters and local structural features.

First-principles calculation of O-17, Si-29, and Na-23 NMR spectra of sodium silicate crystals and glasses / Charpentier, T; Ispas, S; Profeta, M; Mauri, F; Pickard, Cj. - In: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL. - ISSN 1520-6106. - 108:13(2004), pp. 4147-4161. [10.1021/jp0367225]

First-principles calculation of O-17, Si-29, and Na-23 NMR spectra of sodium silicate crystals and glasses

Profeta, M;Mauri, F;
2004

Abstract

This paper presents results of first-principles calculations of nuclear magnetic resonance (NMR) parameters: the chemical shielding tensor and the electric field gradient tensor, of some crystalline and amorphous sodium silicate systems. The calculations have been performed using the recently introduced gauge including projector augmented wave (GIPAW) method, which was especially devised for periodic systems. It provides an attractive alternative to the cluster approximation, used in the previous NMR theoretical studies of silicates systems. Moreover, within the GIPAW formalism, amorphous systems can be efficiently described via a supercell approach as demonstrated in this work. Five reference crystalline compounds of known structure (alpha-quartz, alpha-cristobalite SiO2, and the sodium silicates Na2SiO3, alpha-Na2Si2O5, and beta-Na2Si2O5) and two molecular dynamics models of the sodium tetrasilicate glass Na2Si4O9 (NS4) have been studied. The NS4 glass models were generated by a combination of classical and Car-Parrinello molecular dynamics simulations. The good agreement of the simulated Si-29 MAS NMR and O-17,Na-23 3Q-MAS NMR spectra with the corresponding experimental data demonstrates the accuracy of the GIPAW method. Using these numerically generated data, we have also been able to gain insight into the correlation between NMR parameters and local structural features.
2004
fisica
01 Pubblicazione su rivista::01a Articolo in rivista
First-principles calculation of O-17, Si-29, and Na-23 NMR spectra of sodium silicate crystals and glasses / Charpentier, T; Ispas, S; Profeta, M; Mauri, F; Pickard, Cj. - In: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL. - ISSN 1520-6106. - 108:13(2004), pp. 4147-4161. [10.1021/jp0367225]
File allegati a questo prodotto
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1337034
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 174
  • ???jsp.display-item.citation.isi??? 169
social impact