Molecular organizations of conical mesogenic fullerenes.

We have studied liquid crystal phases formed by fullerenes functionalized with mesogenic groups yielding a cone-shaped molecular structure. We have modelled these shuttlecock-like molecules with a set of Gay-Berne particles grafted with flexible springs to a spherical core and we have studied, using Monte Carlo simulations, their phase organization, also with a view to examining their possible use as candidate organic photovoltaic materials. We have found that, upon cooling from the isotropic phase, the system forms a columnar phase, like in the experimental work of Kato and coworkers [T. Kato et al., Nature, 2002, 419, 702]. However the phase is made of polar stacks extending not more than about ten molecules, which could limit their usefulness in enhancing and directing charge transport for possible photovoltaic applications.