Abstract
We calculate the van der Waals energy of a molecule when it is encapsulated in a single-walled carbon nanotube with discrete atomistic structure. Orientational degrees of freedom and longitudinal displacements of the molecule are taken into account, and several achiral and chiral carbon nanotubes are considered. A comparison with earlier work where the tube was approximated by a continuous cylindrical distribution of carbon atoms is made. We find that such an approximation is valid for high and intermediate tube radii; for low tube radii, minor chirality effects come into play. Three molecular orientational regimes are found when varying the nanotube radius.
2 More- Received 23 December 2005
DOI:https://doi.org/10.1103/PhysRevB.74.045421
©2006 American Physical Society