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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.
Keywords: graphene; intercrystallite boundaries; structural units; carbon rings; disclination. |
full paper (pdf, 1840 Kb)