Stable configurations of C₂₀and C₂₈encapsulated in single wall carbon nanotubes

The stable configurations of small fullerenes (C20 and C28) encapsulated inside single wall carbon nanotubes (SWNTs) of different diameters were investigated by molecular dynamics simulations. The interactions between carbon atoms were described by a combination of the many-body Brenner potential with the Lennard-Jones (LJ) potential. We observed that the filling of small fullerenes into nanotubes with diameters larger than 10.85 Å ((8, 8) SWNT) is an exothermic process. During the annealing process the fullerenes arrange themselves into complex phases, which may be one-(chain), two-(zigzag) or three-dimensional, depending on the tube diameter. This tube size dependence is very similar to that of C60, which has been experimentally observed. A comparison with the prediction of the hard-sphere model also finds a satisfactory level of consistency, indicating the dense packing nature of fullerene configurations in SWNTs.