STRUCTURE AND ENERGY OF INTERCRYSTALLITE BOUNDARIES IN GRAPHENE.

A systematic approach to constructing intercrystallite boundaries (IBs) in graphene is developed based on the structural units (SUs) model of grain boundaries (GBs). The approach operates with SUs composed of carbon octagons, heptagons, pentagons and squares, which correspond to six-member carbon rings of an ideal hexagonal graphene lattice altered by wedge disclinations of different strength. A linear periodic arrangement of SUs containing disclination dipoles and quadrupoles is used to construct IBs in graphene. The energies of symmetric IBs are calculated in molecular dynamics simulations and are used for evaluation of the feasibility of experimental fabrication of the IBs in graphene. [ABSTRACT FROM AUTHOR]