J. Phys. IV France
Volume 114, April 2004
Page(s) 293 - 295

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. Baruah2, 3

1  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

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