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полный	информационный	краткий

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Spectroscopic and computational study of structural changes in γ-LiV2O5 cathodic material induced by lithium intercalation / M. B. Smirnov [et al.] // J. Phys. Chem. C. - 2015. - Vol. 119, Is. 36. - P. 20801-20809, DOI 10.1021/acs.jpcc.5b05540. - Cited References: 36. - This work was supported by the international collaboration program between the Centre National de la Recherche Scientifique (CNRS) of France and the Russian Foundation for Basic Research (RFBR), LIBASTRAM CNRS Project 6094, and RFBR Grant 13-03-91052. . - ISSN 1932-7447

РУБ Chemistry, Physical + Nanoscience & Nanotechnology + Materials Science, Multidisciplinary
Рубрики:
AUGMENTED-WAVE METHOD
   LIXV2O5 SYSTEM
   AB-INITIO
   VANADIUM PENTOXIDE
   RAMAN-SPECTROSCOPY
   LI INTERCALATION
   OXIDE
   V2O5
   TRANSITION
   TRANSITION
Аннотация: Structure, electronic states, and vibrational dynamics of γ-LiV2O5 were studied by combined use of quantum-chemical calculations and Raman spectroscopy. The spin-polarized DFT+U calculations correctly mimic the structural changes induced by the Li intercalation into the V2O5 framework. The analysis of the density of electronic states shows that the electrons of Li atoms are transferred to the Vb atoms and are aligned in ferromagnetic order. The charge distribution in the system reflects the change of valence state of the Vb atoms from 5+ to 4+, and it is in line with changes of Vb–O bond lengths. The calculated Raman spectrum of the γ-LiV2O5 structure is in line with the experimental Raman spectra that allows a reliable assignment of all prominent Raman peaks. Comparison of the spectra of γ-LiV2O5 and γ'-V2O5 indicates spectral signatures of structural changes induced by the Li insertion into the γ'-V2O5 lattice. Results of the study present the opportunity of using Raman spectroscopy for characterization of structural modifications of the vanadate framework upon intercalation of guest species.

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Держатели документа:
Faculty of Physics, St. Petersburg State University, Petrodvorets, St. Petersburg, Russian Federation
Ioffe Physical Technical Institute, Polytekhnicheskaya 26, St. Petersburg, Russian Federation
Frank Laboratory of Neutron Physics, Joint Institute for Nuclear Research, Dubna, Russian Federation
Laboratoire de Spectrochimie Infrarouge et Raman, UMR 8516 CNRS-, Universite de Lille, Sciences et Technologies, Villeneuve dAscq, France
Institut de Chimie et des Materiaux Paris Est, ICMPE/GESMAT, UMR 7182 CNRS-, Universite Paris Est-Creteil, 2 rue Henri Dunant, Thiais, France
Kirensky Institute of Physics, Akademgorodok, Krasnoyarsk, Russian Federation

Доп.точки доступа:
Smirnov, M. B.; Roginskii, E. M.; Kazimirov, V. Y.; Smirnov, K. S.; Baddour-Hadjean, R.; Pereira-Ramos, J. P.; Zhandun, V. S.; Жандун, Вячеслав Сергеевич
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