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research article

Theoretical study of lithium intercalation in rutile and anatase

Stashans, Arvids
•
Lunell, Sten
•
Bergstroem, Robert
Show more
1996
Physical Review B: Condensed Matter

Motivated by recent developments concerning coloration and energy storage in lithium intercalated nanostructural TiO2, quantum chem. Hartree-Fock calcns. have been carried out to study lithium atom intercalation in rutile and anatase. Equil. geometries and effective at. charge were obtained for the rutile (110) and anatase (101) clean surfaces. Li-induced local one-electron energy levels were found in the gap between the upper valence band and the conduction band and could be attributed to Ti3+ states. The absorption energies obtained are compared with available exptl. data. The equil. positions of the Li atom and its surrounding host atoms have been calcd. for both structures. The results predict a higher possibility of lithium intercalation in the anatase structure than in rutile.

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Type
research article
DOI
10.1103/PhysRevB.53.159
Author(s)
Stashans, Arvids
Lunell, Sten
Bergstroem, Robert
Hagfeldt, Anders  
Lindquist, Sten-Eric.
Date Issued

1996

Published in
Physical Review B: Condensed Matter
Volume

53

Start page

159

End page

70

Subjects

lithium intercalation rutile anatase

Editorial or Peer reviewed

REVIEWED

Written at

OTHER

EPFL units
LSPM  
Available on Infoscience
July 6, 2015
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/115613
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