The electronic states of a double carbon vacancy defect in pyrene: a model study for graphene.

  title={The electronic states of a double carbon vacancy defect in pyrene: a model study for graphene.},
  author={Francisco B. C. Machado and Ad{\'e}lia J. A. Aquino and Hans Lischka},
  journal={Physical chemistry chemical physics : PCCP},
  volume={17 19},
The electronic states occurring in a double vacancy defect for graphene nanoribbons have been calculated in detail based on a pyrene model. Extended ab initio calculations using the MR configuration interaction (MRCI) method have been performed to describe in a balanced way the manifold of electronic states derived from the dangling bonds created by initial removal of two neighboring carbon atoms from the graphene network. In total, this study took into account the characterization of 16… 

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