Numerical analysis of shape transition in graphene nanoribbons
MC Wang and C Yan and L Ma and N Hu and GP Zhang, COMPUTATIONAL MATERIALS SCIENCE, 75, 69-72 (2013).
Graphene nanoribbon (GNR) with free edges can exhibit non-flat morphologies due to pre-existing edge stress. Using molecular dynamics (MD) simulations, we investigated the free-edge effect on the shape transition in GNRs with different edge types, including regular (armchair and zigzag), armchair terminated with hydrogen and reconstructed armchair. The results show that initial edge stress and energy are dependent on the edge configurations. It is confirmed that pre-strain on the free edges is a possible way to limit the random shape transition of GNRs. In addition, the influence of surface attachment on the shape transition was also investigated in this work. It is found that surface attachment can lead to periodic ripples in GNRs, dependent on the initial edge configurations. (c) 2013 Elsevier B.V. All rights reserved.
Return to Publications page