Structure and electronic states of a graphene double vacancy with an embedded Si dopant.

@article{Nieman2017StructureAE,
  title={Structure and electronic states of a graphene double vacancy with an embedded Si dopant.},
  author={Reed Nieman and Ad{\'e}lia J. A. Aquino and Trevor P. Hardcastle and Jani Kotakoski and Toma Susi and Hans Lischka},
  journal={The Journal of chemical physics},
  year={2017},
  volume={147 19},
  pages={
          194702
        }
}
Silicon represents a common intrinsic impurity in graphene, bonding to either three or four carbon neighbors, respectively, in a single or double carbon vacancy. We investigate the effect of the latter defect (Si-C4) on the structural and electronic properties of graphene using density functional theory. Calculations based both on molecular models and with periodic boundary conditions have been performed. The two-carbon vacancy was constructed from pyrene (pyrene-2C) which was then expanded to… 
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