Theoretical investigation of encapsulation processes of C60 into single-wall carbon nanotubes

The encapsulation of C60 into single-wall carbon nanotubes is systematically studied by tight-binding molecular dynamics method with an appropriate long-range Lennard-Jones potentials. For a (16,0) nanotube, it is impossible to encapsulate C60 into the tube because of a much larger energy barrier with the relaxation of the open end.