A computer simulation study of the ordered phases of some mesogenic fullerene derivatives

We present a Monte Carlo simulation study of the phase behaviour and molecular organization of a system of fullerene-based mesogens, represented by a three-site model composed of a fullerene sphere and two mesogenic moieties rigidly attached to it. It is shown that a combination of suitably modified Lennard-Jones and Gay-Berne attractive-repulsive potentials allows a satisfactory qualitative modeling of the interactions between the fullerene derivatives under investigation. Indeed, simulation results show that, despite the crude representation of the molecular structure, our model generates nematic and smectic phases, thus accounting qualitatively for the basic experimental observations on the class of compounds considered. (c) 2006 Elsevier B.V. All rights reserved.