First-principle density-functional calculation of the Raman spectra of BEDT-TTF
arXiv:cond-mat/0310197 · doi:10.1051/jp4:2004114063
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.
3 pages, 2 figures, submitted to the proceedings of ISCOM 2003