Curved graphene nanoribbons: structure and dynamics of carbon nanobelts

摘要

Carbon nanoribbons (CNRs) are graphene (planar) structures with a large aspect ratio. Carbon nanobelts (CNBs) are small graphene nanoribbons rolled up into spiral-like structures, i.e. carbon nanoscrolls (CNSs) with a large aspect ratio. In this work we investigated the energetics and dynamical aspects of CNBs formed from rolling up CNRs. We have carried out molecular dynamics simulations using reactive empirical bond-order potentials. Our results show that, similarly to CNSs, CNB formation is dominated by two major energy contributions, the increase in the elastic energy due to the bending of the initial planar configuration (decreasing structural stability) and the energetic gain due to van der Waals interactions of the overlapping surface of the rolled layers (increasing structural stability). Beyond a critical diameter value these scrolled structures can be even more stable (in terms of energy) than their equivalent planar configurations. In contrast to CNSs that require energy-assisted processes (sonication, chemical reactions, etc) to be formed, CNBs can be spontaneously formed from low temperature driven processes. Long CNBs (length of similar to 30.0 nm) tend to exhibit self-folded racket-like conformations with formation dynamics very similar to the one observed for long carbon nanotubes. Shorter CNBs will be more likely to form perfect scrolled structures. Possible synthetic routes to fabricate CNBs from graphene membranes are also addressed.