A method was presented for characterizing the formation energy of Stone-Wales defects in deforming carbon nanotubes. A formula was derived to show that the structural energy variation consisted of a change in atomic potential due to bond reconfiguration in a local defective region, and an elastic correction that represented the influence of the remaining system. The advantage of the method lay in its computational efficiency: global optimization of the configuration of the defective tube was eliminated. The method was used to investigate the formation energy distribution in non-uniformly deforming nanotubes, and to study the energetic interaction between multiple defects.

An Eshelby-Type Approach for Defect Energetics in Carbon Nanotubes. L.Zhang, J.Lu: Journal of Mechanics of Materials and Structures, 2007, 2[2], 319-34