The Raman spectrum of the γ'-V2O5 polymorph: A combined experimental and DFT study
Résumé
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.