First-Principles Nuclear Magnetic Resonance Structural Analysis of Vitreous Silica
Publication type: Journal Article
Publication date: 2009-04-09
scimago Q1
wos Q3
SJR: 0.914
CiteScore: 6.2
Impact factor: 3.2
ISSN: 19327447, 19327455
Surfaces, Coatings and Films
Electronic, Optical and Magnetic Materials
Physical and Theoretical Chemistry
General Energy
Abstract
Gauge including projector augmented wave (GIPAW) NMR calculations combined with hybrid Monte Carlo/molecular dynamics simulations are carried out in order to investigate the relationships between the oxygen-17 and silicon-29 NMR spectra of vitreous silica and its local structure in terms of the Si−O−Si bond angle and Si−O distance distributions. Special attention is paid to the structure and NMR parameters of three- and four-membered rings, and the effect of their concentration on glass density is studied. It is shown that our simulations provide a new insight into the features of the 17O NMR parameters distribution. Accordingly, a new analytical model is presented and applied for the reconstruction of the Si−O−Si angle from the NMR spectrum. The reliability of the procedure is demonstrated conclusively through the excellent consistency of the analysis of the oxygen-17 and silicon-29 NMR experimental data of vitreous silica. Si−O−Si angle distribution mean values of 147.1° and 148.4°, respectively, and st...
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80
Total citations:
80
Citations from 2024:
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(10%)
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GOST
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Charpentier T., Kroll P., Mauri F. First-Principles Nuclear Magnetic Resonance Structural Analysis of Vitreous Silica // Journal of Physical Chemistry C. 2009. Vol. 113. No. 18. pp. 7917-7929.
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Charpentier T., Kroll P., Mauri F. First-Principles Nuclear Magnetic Resonance Structural Analysis of Vitreous Silica // Journal of Physical Chemistry C. 2009. Vol. 113. No. 18. pp. 7917-7929.
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RIS
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TY - JOUR
DO - 10.1021/jp900297r
UR - https://doi.org/10.1021/jp900297r
TI - First-Principles Nuclear Magnetic Resonance Structural Analysis of Vitreous Silica
T2 - Journal of Physical Chemistry C
AU - Charpentier, Thibault
AU - Kroll, Peter
AU - Mauri, Francesco
PY - 2009
DA - 2009/04/09
PB - American Chemical Society (ACS)
SP - 7917-7929
IS - 18
VL - 113
SN - 1932-7447
SN - 1932-7455
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{2009_Charpentier,
author = {Thibault Charpentier and Peter Kroll and Francesco Mauri},
title = {First-Principles Nuclear Magnetic Resonance Structural Analysis of Vitreous Silica},
journal = {Journal of Physical Chemistry C},
year = {2009},
volume = {113},
publisher = {American Chemical Society (ACS)},
month = {apr},
url = {https://doi.org/10.1021/jp900297r},
number = {18},
pages = {7917--7929},
doi = {10.1021/jp900297r}
}
Cite this
MLA
Copy
Charpentier, Thibault, et al. “First-Principles Nuclear Magnetic Resonance Structural Analysis of Vitreous Silica.” Journal of Physical Chemistry C, vol. 113, no. 18, Apr. 2009, pp. 7917-7929. https://doi.org/10.1021/jp900297r.