Fullerene molecules and tubules polarizabilities, vibrational modes and nanocapillarity

Abstract

Recent algorithmic and computational advances for density-functional-based investigations of clusters now allow for the calculation of a multitude of low-energy phenomena in complex clusters and molecules. Here we discuss methods for the first-principles calculation of linear and non-linear electronic polarizabilities and for vibrational modes. Results from recent calculations on the C 60 molecule show that the local-density-approximation (LDA) is capable of a very accurate quantitative description of such phenomena. As an example of how the high polarizability of caged carbon compounds might be beneficially exploited for new technological applications, we review recent simulations which predicted that fullerene tubules behave as molecular straws.