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

@article{Machado2015TheES,
  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},
  year={2015},
  volume={17 19},
  pages={
          12778-85
        }
}
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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References

SHOWING 1-10 OF 140 REFERENCES
The diverse manifold of electronic states generated by a single carbon defect in a graphene sheet: multireference calculations using a pyrene defect model.
TLDR
Detailed calculations have been performed on the electronic states occurring in a single vacancy defect model based on pyrene from which one of the central carbon atoms has been removed to give an overview of the evolution of electronic states and the occurrence of avoided crossings.
Atomic structure and energetics of large vacancies in graphene
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
Structure and energetics of the vacancy in graphite
We determine properties of the vacancy in graphite from first principles calculations. The ground-state structure is associated with a formation energy of 7.4 eV and arises through a combination of
Formation energy of vacancies in graphite crystals
A theoretical discussion is given of some of the energy factors associated with single vacancies in an otherwise perfect graphite lattice, caused by neutron bombardment. First, the loss of r-electron
Magnetic properties of vacancies in graphene and single-walled carbon nanotubes
Spin-polarized density functional theory has been used to study the properties of vacancies in a graphene sheet and in single-walled carbon nanotubes (SWNTs). For graphene, we find that the vacancies
From point defects in graphene to two-dimensional amorphous carbon.
TLDR
This work creates an sp2-hybridized one-atom-thick flat carbon membrane with a random arrangement of polygons, including four-membered carbon rings that possess a band gap, which may open new possibilities for engineering graphene-based electronic devices.
Missing atom as a source of carbon magnetism.
TLDR
The results show the possibility of inducing a macroscopic ferrimagnetic state in multilayered graphene just by randomly removing single C atoms.
Atomic Geometry and Stability of Mono-, Di-, and Trivacancies in Graphene
Stability and atomic geometry of mono-, di-, and trivacancies in graphene sheets are studied by using first-principles calculations. We find that the atomic relaxation substantially contributes to
...
...