Nanotube field of C60 molecules in carbon nanotubes: atomistic versus continuous tube approach

摘要

We calculate the van der Waals energy of a C60 molecule when it isencapsulated in a single-walled carbon nanotube with discrete atomisticstructure. orientational degrees of freedom and longitudinal displacements ofthe molecule are taken into account, and several achiral and chiral carbonnanotubes are considered. A comparison with earlier work where the tube wasapproximated by a continuous cylindrical distribution of carbon atoms is made.We find that such an approximation is valid for high and intermediate tuberadii; for low tube radii, minor chirality effects come into play. Threemolecular orientational regimes are found when varying the nanotube radius.