期刊
JOURNAL OF RAMAN SPECTROSCOPY
卷 46, 期 4, 页码 406-412出版社
WILEY-BLACKWELL
DOI: 10.1002/jrs.4660
关键词
DFT; vibrational states; Phonon spectrum; -V2O5; intercalation material
类别
资金
- Centre National de la Recherche Scientifique (CNRS) of France
- Russian Foundation for Basic Research (RFBR)
- LIBASTRAM CNRS [6094]
- RFBR [13-03-91052]
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.
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