Interaction of chlorine with Stone-Wales de- fects in graphene and carbon nanotubes, and thermodynamical prospects of chlorine-induced nanotube unzipping

M. Ijäs, P. Havu, A. Harju

We study the binding of chlorine atoms to carbon nanotubes and graphene at a Stone-Wales defect and to the sidewalls of pristine nanotubes. We show using ab initio thermodynamics t…