Результаты исследований: Публикации в книгах, отчётах, сборниках, трудах конференций › статья в сборнике материалов конференции › Рецензирование
Lattice dynamics calculations of lithiated anatase Li 0.5TiO 2. / Baddour-Hadjean, R.; Smirnov, Mikhail; Pereira-Ramos, J. P.
WMSCI 2005 - The 9th World Multi-Conference on Systemics, Cybernetics and Informatics, Proceedings. 2005. стр. 32-34 (WMSCI 2005 - The 9th World Multi-Conference on Systemics, Cybernetics and Informatics, Proceedings; Том 6).Результаты исследований: Публикации в книгах, отчётах, сборниках, трудах конференций › статья в сборнике материалов конференции › Рецензирование
}
TY - GEN
T1 - Lattice dynamics calculations of lithiated anatase Li 0.5TiO 2
AU - Baddour-Hadjean, R.
AU - Smirnov, Mikhail
AU - Pereira-Ramos, J. P.
N1 - Copyright: Copyright 2012 Elsevier B.V., All rights reserved.
PY - 2005
Y1 - 2005
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84867370429&partnerID=8YFLogxK
M3 - Conference contribution
AN - SCOPUS:84867370429
SN - 9806560582
SN - 9789806560581
T3 - WMSCI 2005 - The 9th World Multi-Conference on Systemics, Cybernetics and Informatics, Proceedings
SP - 32
EP - 34
BT - WMSCI 2005 - The 9th World Multi-Conference on Systemics, Cybernetics and Informatics, Proceedings
T2 - 9th World Multi-Conference on Systemics, Cybernetics and Informatics, WMSCI 2005
Y2 - 10 July 2005 through 13 July 2005
ER -
ID: 73027826