A topological continuum framework was developed for computing the formation energies of Stone-Wales defects in graphene and carbon nanotubes. This approach made no a priori assumptions about the analytical form of the dislocation strain fields while explicitly accounting for boundary conditions and defect-defect interactions. The continuum formalism reproduced trends observed in the atomistic simulations remarkably well and demonstrated the necessity of considering long-ranged effects in order to describe accurately the defect energetics of graphene-based systems.

Topological Description of the Stone-Wales Defect Formation Energy in Carbon Nanotubes and Graphene. E.Ertekin, D.C.Chrzan, M.S.Daw: Physical Review B, 2009, 79[15], 155421