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

B. Verberck·K. H. Michel
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Abstract

We calculate the van der Waals energy of a C60 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.

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B. Verberck, K. H. Michel. 2006-05-29. Nanotube field of C60 molecules in carbon nanotubes: atomistic versus continuous tube approach. https://doi.org/10.1103/physrevb.74.045421

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