Lattice dynamics calculations of lithiated anatase Li 0.5TiO 2

R. Baddour-Hadjean, Mikhail Smirnov, J. P. Pereira-Ramos

Research outputpeer-review

Abstract

Raman spectra of the electrochemically lithiated TiO 2 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 TiO 2 lattice. First, the quantum-mechanical calculations of molecular clusters imitating the Li⋯TiO 2 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 TiO 2 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.

Original languageEnglish
Title of host publicationWMSCI 2005 - The 9th World Multi-Conference on Systemics, Cybernetics and Informatics, Proceedings
Pages32-34
Number of pages3
Publication statusPublished - 2005
Event9th World Multi-Conference on Systemics, Cybernetics and Informatics, WMSCI 2005 - Orlando, FL
Duration: 10 Jul 200513 Jul 2005

Publication series

NameWMSCI 2005 - The 9th World Multi-Conference on Systemics, Cybernetics and Informatics, Proceedings
Volume6

Conference

Conference9th World Multi-Conference on Systemics, Cybernetics and Informatics, WMSCI 2005
CountryUnited States
CityOrlando, FL
Period10/07/0513/07/05

Scopus subject areas

  • Artificial Intelligence
  • Computer Networks and Communications
  • Information Systems

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