DOI

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.

Язык оригиналаанглийский
Страницы (с-по)3138-3141
Число страниц4
ЖурналPhysica Status Solidi C: Conferences
Том1
Номер выпуска11
DOI
СостояниеОпубликовано - 2004

    Предметные области Scopus

  • Физика конденсатов

ID: 73029426