First-principle density-functional calculation of the Raman spectra of BEDT-TTF
Brake, K. · Powell, B. J. · McKenzie, R. H. · Baruah, T. · Pederson, M. R.
Original · EN
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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