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The Raman spectrum of the gamma '-V2O5 polymorph: a combined experimental and DFT study. / Baddour-Hadjean, Rita; Smirnov, Mikhail B.; Kazimirov, V. Yu; Smirnov, Konstantin S.; Pereira-Ramos, Jean-Pierre.

In: Journal of Raman Spectroscopy, Vol. 46, No. 4, 2015, p. 406-412.

Research output: Contribution to journal › Article

Harvard

Baddour-Hadjean, R, Smirnov, MB, Kazimirov, VY, Smirnov, KS & Pereira-Ramos, J-P 2015, 'The Raman spectrum of the gamma '-V2O5 polymorph: a combined experimental and DFT study', Journal of Raman Spectroscopy, vol. 46, no. 4, pp. 406-412. https://doi.org/10.1002/jrs.4660

APA

Baddour-Hadjean, R., Smirnov, M. B., Kazimirov, V. Y., Smirnov, K. S., & Pereira-Ramos, J-P. (2015). The Raman spectrum of the gamma '-V2O5 polymorph: a combined experimental and DFT study. Journal of Raman Spectroscopy, 46(4), 406-412. https://doi.org/10.1002/jrs.4660

Vancouver

Baddour-Hadjean R, Smirnov MB, Kazimirov VY, Smirnov KS, Pereira-Ramos J-P. The Raman spectrum of the gamma '-V2O5 polymorph: a combined experimental and DFT study. Journal of Raman Spectroscopy. 2015;46(4):406-412. https://doi.org/10.1002/jrs.4660

Author

Baddour-Hadjean, Rita ; Smirnov, Mikhail B. ; Kazimirov, V. Yu ; Smirnov, Konstantin S. ; Pereira-Ramos, Jean-Pierre. / The Raman spectrum of the gamma '-V2O5 polymorph: a combined experimental and DFT study. In: Journal of Raman Spectroscopy. 2015 ; Vol. 46, No. 4. pp. 406-412.

BibTeX

@article{7f7e3b26f7c244bdadc2428430cf2450,
title = "The Raman spectrum of the gamma '-V2O5 polymorph: a combined experimental and DFT study",
abstract = "Structure and vibrational dynamics of -V2O5 synthesized from a pristine -LiV2O5 sample via a chemical oxidation route was studied by means of Raman spectroscopy and quantum-chemical calculations. The calculations based on density functional theory reliably reproduce the experimental structure of the -V2O5 lattice. The calculated Raman spectrum agrees remarkably well with the experimental one. Making use of the agreement, a complete assignment of Raman bands to vibrations of particular structural units is proposed. The comparison of Raman spectra and structural features of -V2O5 and -V2O5 polymorphs allowed establishing reliable structure-spectrum' correlations and identifying Raman peaks characteristic for different structural units. Copyright (c) 2015 John Wiley & Sons, Ltd.",
author = "Rita Baddour-Hadjean and Smirnov, {Mikhail B.} and Kazimirov, {V. Yu} and Smirnov, {Konstantin S.} and Jean-Pierre Pereira-Ramos",
year = "2015",
doi = "10.1002/jrs.4660",
language = "English",
volume = "46",
pages = "406--412",
journal = "Journal of Raman Spectroscopy",
issn = "0377-0486",
publisher = "Wiley-Blackwell",
number = "4",

}

RIS

TY - JOUR

T1 - The Raman spectrum of the gamma '-V2O5 polymorph: a combined experimental and DFT study

AU - Baddour-Hadjean, Rita

AU - Smirnov, Mikhail B.

AU - Kazimirov, V. Yu

AU - Smirnov, Konstantin S.

AU - Pereira-Ramos, Jean-Pierre

PY - 2015

Y1 - 2015

N2 - Structure and vibrational dynamics of -V2O5 synthesized from a pristine -LiV2O5 sample via a chemical oxidation route was studied by means of Raman spectroscopy and quantum-chemical calculations. The calculations based on density functional theory reliably reproduce the experimental structure of the -V2O5 lattice. The calculated Raman spectrum agrees remarkably well with the experimental one. Making use of the agreement, a complete assignment of Raman bands to vibrations of particular structural units is proposed. The comparison of Raman spectra and structural features of -V2O5 and -V2O5 polymorphs allowed establishing reliable structure-spectrum' correlations and identifying Raman peaks characteristic for different structural units. Copyright (c) 2015 John Wiley & Sons, Ltd.

AB - Structure and vibrational dynamics of -V2O5 synthesized from a pristine -LiV2O5 sample via a chemical oxidation route was studied by means of Raman spectroscopy and quantum-chemical calculations. The calculations based on density functional theory reliably reproduce the experimental structure of the -V2O5 lattice. The calculated Raman spectrum agrees remarkably well with the experimental one. Making use of the agreement, a complete assignment of Raman bands to vibrations of particular structural units is proposed. The comparison of Raman spectra and structural features of -V2O5 and -V2O5 polymorphs allowed establishing reliable structure-spectrum' correlations and identifying Raman peaks characteristic for different structural units. Copyright (c) 2015 John Wiley & Sons, Ltd.

U2 - 10.1002/jrs.4660

DO - 10.1002/jrs.4660

M3 - Article

VL - 46

SP - 406

EP - 412

JO - Journal of Raman Spectroscopy

JF - Journal of Raman Spectroscopy

SN - 0377-0486

IS - 4

ER -

ID: 4013417