Reconstruction of carbon atoms around a point defect of a graphene: a hybridquantum/classical molecular-dynamics simulation

Abstract

We have investigated the rearrangement of carbon atoms around a point defect of agraphene using a hybrid ab initio/classical molecular-dynamics (MD) simulationmethod, in which 36 carbon atoms surrounding a point defect are treated bythe ab initio MD method and the other 475 carbon atoms relatively far fromthe point defect are treated by the classical MD method. We have confirmed aformation of a 5-1DB defect (a pentagon and a dangling bond) from the timedependence of atomic configurations and electron density distributions obtained by oursimulation. We have found that the pentagon is formed in two different positionsaround the point defect, and that the two positions appear alternately duringthe simulation, the frequency of which increases with increasing temperature.