Disclinated rings as structural units in MD simulation of intercrystallite boundaries in graphene


In this paper, we present a method of assembling intercrystallite boundaries in graphene from well-defined structural units containing the multipoles of non-hexagonal carbon rings (disclinations). We demonstrate that two types of intercrystallite boundaries are possible in graphene: those with misorientation between neighboring regions of the crystal and the others with a zero angle of misorientation. The misorientation is controlled by the type of disclination multipoles composing the intercrystallite boundaries. The energies of "5-8-5" boundaries, consisting of pentagonal and octagonal carbon rings, are calculated by molecular dynamics simulations.