Abstract

The structures and the nonbonded intermolecular interactions of the endohedral and exohedral 4Å-diameter carbon nanotubenoble gas clusters, NG@CNT (NG = He, Ne, Ar, Kr, and Xe) are evaluated and calculated using the atom-atom potential method. The complexing energies are determined with a Lennard-Jones model. Complexing energies are significantly dependent on azimuthal angle. Endohedral complexes are more stable; consequently, noble gases can be accommodated into 4 Å diameter carbon nanotubes. While slightly larger atoms Ar, Kr, and Xe atoms are more stable.

Keywords: Carbon nanotube, Leonard-Jones model, Complexing energy