▎ 摘　　要

The formation and development processes of dislocation in graphene are investigated by performing tight-binding molecular dynamics (TBMD) simulation and ab initio total energy calculation. It is found that the coalescence of pentagon-heptagon (5-7) pairs with vacancy defects induces the formation of dislocation due to the separation of two 5-7 pairs. In TBMD simulations, adatoms are ejected and evaporated from graphene surface so that the dislocation is developed. It is observed that diffusing carbon atoms nearby dangling bonds help non-hexagonal rings change into stable hexagonal rings. These results might give some ideas for the control of structural properties by inducing defect structures. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4775671]