Self-organisation of fullerene-containing conical supermesogens

Abstract

A molecular model of cubic building blocks is used to describe the mesomorphism of conical fullerenomesogens. Calculations based on density functional molecular theory and on Monte Carlo computer simulations give qualitatively similar results that are also in good agreement with the experimentally observed mesomorphic behaviour. The columnar and lamellar mesophases obtained are non-polar, and their relative stability is controlled by a single model parameter representing the softness of the repulsive interactions among the building blocks of the conical molecules.