First-principle density-functional calculation of the Raman spectra of BEDT-TTF

Brake, K., Powell, B. J., McKenzie, R. H., Pederson, M. R. and Baruah, T. (2004) First-principle density-functional calculation of the Raman spectra of BEDT-TTF. Journal De Physique Iv, 114 293-295. doi:10.1051/jp4:2004114063

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Author Brake, K.
Powell, B. J.
McKenzie, R. H.
Pederson, M. R.
Baruah, T.
Title First-principle density-functional calculation of the Raman spectra of BEDT-TTF
Journal name Journal De Physique Iv   Check publisher's open access policy
ISSN 1155-4339
Publication date 2004
Sub-type Article (original research)
DOI 10.1051/jp4:2004114063
Open Access Status File (Author Post-print)
Volume 114
Start page 293
End page 295
Total pages 3
Place of publication Les Ulis Cedexa
Publisher E D P Sciences
Collection year 2004
Language eng
Abstract We present a first-principles density-functional calculation for the Raman spectra of a neutral BEDT-TTF molecule. Our results are in excellent agreement with experimental results. We show that a planar Structure is not a stable state of a neutral BEDT-TTF molecule. We consider three possible conformations and discuss their relation to disorder in these systems.
Keyword Physics, Multidisciplinary
Molecule
Q-Index Code C1

 
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Created: Wed, 15 Aug 2007, 04:31:48 EST