TY - JOUR

T1 - Phonons and Raman spectra of lithiated titanate Li0.5TiO 2

AU - Baddour-Hadjean, R.

AU - Pereira-Ramos, J. P.

AU - Smirnov, Mikhail

N1 - Copyright: Copyright 2008 Elsevier B.V., All rights reserved.

PY - 2004

Y1 - 2004

N2 - Raman spectra of the electrochemically lithiated TiO2 anatase evidence that Li intercalation induces complex spectral features in the high wavenumber range. These modes can be assigned to the stretching vibrations of Li-O valence bonds. Two theoretical approaches are used to describe the vibrations of Li atoms within the TiO2 lattice. First, the quantum-mechanical calculations of molecular clusters imitating the Li...TiO2 system, which showed formation of covalent Li-O bonds and allowed an estimation of their force constants. Second, the lattice dynamics simulation which enabled to predict the whole spectrum of Li-phonons and their interaction with TiO2 lattice vibrations. Complex structure of the observed Raman spectra is explained by multiplicity of the Li positions. This results in multiple Raman bands originated from the Li atom vibrations covering a wide frequency range from 450 up to 950 cm-1.

AB - Raman spectra of the electrochemically lithiated TiO2 anatase evidence that Li intercalation induces complex spectral features in the high wavenumber range. These modes can be assigned to the stretching vibrations of Li-O valence bonds. Two theoretical approaches are used to describe the vibrations of Li atoms within the TiO2 lattice. First, the quantum-mechanical calculations of molecular clusters imitating the Li...TiO2 system, which showed formation of covalent Li-O bonds and allowed an estimation of their force constants. Second, the lattice dynamics simulation which enabled to predict the whole spectrum of Li-phonons and their interaction with TiO2 lattice vibrations. Complex structure of the observed Raman spectra is explained by multiplicity of the Li positions. This results in multiple Raman bands originated from the Li atom vibrations covering a wide frequency range from 450 up to 950 cm-1.

UR - http://www.scopus.com/inward/record.url?scp=11044221455&partnerID=8YFLogxK

U2 - 10.1002/pssc.200405331

DO - 10.1002/pssc.200405331

M3 - Article

AN - SCOPUS:11044221455

VL - 1

SP - 3138

EP - 3141

JO - Physica Status Solidi C: Conferences

JF - Physica Status Solidi C: Conferences

SN - 1862-6351

IS - 11

ER -