J. Phys. IV France 114 (2004) 293
DOI: 10.1051/jp4:2004114063

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

K. Brake¹, B.J. Powell¹, R.H. McKenzie¹, M.R. Pederson² and T. Baruah<sup>2, 3

1</sup>  Department of Physics, University of Queensland, Brisbane, Queensland 4072, Australia
²  Center for Computational Materials Science, Code 6390, Naval Research Laboratory, Washington, DC 20375, USA
³  Department of Physics, Georgetown University, Washington, DC 20057, USA

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.

© EDP Sciences 2004