Stability differences and conversion mechanism between nanotubes and scrolls -: art. no. 233404

Using total energy and structure optimization calculations, we investigate the relative stability and the conversion mechanism between multiwall carbon nanotubes and graphitic scrolls. We suggest that axial segments of a nanotube and a scroll may coexist within the same tubular nanostructure, separated by a dislocation region. A scroll may convert to the more stable nanotube by concerted bond-rearrangement rather than bond breaking. We postulate the zipperlike conversion to proceed very efficiently due to the unusually low associated activation barrier.