1. The Raman spectrum of the γ'-V2O5 polymorph: A combined experimental and DFT study
- Author
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Baddour-Hadjean, R., Smirnov, M.B., Kazimirov, V.Y., Smirnov, K.S., Pereira-Ramos, J.-P., Institut de Chimie et des Matériaux Paris-Est (ICMPE), Institut de Chimie du CNRS (INC)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS), V.A. Fock Institute of Physics (NIF), St Petersburg State University (SPbU), Frank Laboratory of Neutron Physics [Dubna] (FLNP), Joint Institute for Nuclear Research (JINR), Laboratoire Avancé de Spectroscopie pour les Intéractions la Réactivité et l'Environnement - UMR 8516 (LASIRE), Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Centrale Lille Institut (CLIL), and Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS)
- Subjects
γ′-V2O5 ,[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry ,Phonon spectrum ,DFT ,vibrational states ,intercalation material - Abstract
Structure and vibrational dynamics of γ′-V2O5 synthesized from a pristine γ-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 γ′-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 α-V2O5 and γ′-V2O5 polymorphs allowed establishing reliable ‘structure–spectrum’ correlations and identifying Raman peaks characteristic for different structural units.
- Published
- 2015