TY - JOUR

T1 - Spectroscopic and Computational Study of Structural Changes in gamma-LiV2O5 Cathodic Material Induced by Lithium Intercalation

AU - Smirnov, M. B.

AU - Roginskii, E. M.

AU - Kazimirov, V. Yu.

AU - Smirnov, K. S.

AU - Baddour-Hadjean, R.

AU - Pereira-Ramos, J. P.

AU - Zhandun, V. S.

PY - 2015

Y1 - 2015

N2 - Structure, electronic states, and vibrational dynamics of gamma-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 gamma-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 gamma-LiV2O5 and gamma-LiV2O5 indicates spectral signatures of structural changes induced by the Li insertion into the gamma-LiV2O5 lattice. Results of the study present the opportunity of using Raman spectroscopy fo

AB - Structure, electronic states, and vibrational dynamics of gamma-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 gamma-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 gamma-LiV2O5 and gamma-LiV2O5 indicates spectral signatures of structural changes induced by the Li insertion into the gamma-LiV2O5 lattice. Results of the study present the opportunity of using Raman spectroscopy fo

U2 - 10.1021/acs.jpcc.5b05540

DO - 10.1021/acs.jpcc.5b05540

M3 - Article

VL - 119

SP - 20801

EP - 20809

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 36

ER -