Atomic structure and energetics of large vacancies in graphene

  title={Atomic structure and energetics of large vacancies in graphene},
  author={Jani Kotakoski and Franz R. Eder and Jannik C. Meyer},
  journal={Physical Review B},
We present a computational study on the topology, energetics, and structural deformations for a large number of experimentally observed defect configurations in graphene. We find that both the number of lost hexagonal carbon rings and introduced nonhexagonal rings increase linearly as a function of the vacancy order (number of missing atoms). The formation energies of the defects increase by about 2.2 eV per missing atom after an initial offset, establishing these defects as the lowest energy… 

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