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

K. Brake·B. J. Powell·R. H. McKenzie·T. Baruah·M. R. Pederson
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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.

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K. Brake, B. J. Powell, R. H. McKenzie, T. Baruah, M. R. Pederson. 2003-10-09. First-principle density-functional calculation of the Raman spectra of BEDT-TTF. https://doi.org/10.1051/jp4%3A2004114063

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