Molecular Dynamics Study of Carbon Nanotubes in Bundles

Molecular mechanics and dynamics have applied to study the behavior of single wall carbon nanotube bundles. A geometrical transformation of the nanotube cross section was observed when the tube diameter exceeded 1,4 nm where the cross section changed from circular to hexagonal. The elastic properties of the bundles were examined and shown to depend on the tube diameter but not on the geometrical transition. The interfacial shear strength between the adjacent tubes was estimated and shown to depend both on the diameter and on the geometrical transition.