Computational characterization of surfaces of model graphene systems

Z. Peralta-Inga, J. S. Murray, M. Edward Grice, S. Boyd, C. J. O'Connor, P. Politzer

Research output: Contribution to journalArticlepeer-review

36 Scopus citations


A series of two-dimensional sheets of hexagonal carbon rings, with hydrogens around the edges, has been investigated computationally as models for graphene. Bond distances were optimized at the density functional SVWN/6-31G* level, and then HF/STO-5G electrostatic potentials and local ionization energies were calculated on the systems' surfaces. The potentials above the carbon rings are uniformly weakly negative, especially in the central portions of the systems. Overall, the analysis suggests low reactivity for these regions. On the other hand, certain of the outermost C-C bonds are expected to have considerable double bond character.

Original languageEnglish (US)
Pages (from-to)147-158
Number of pages12
JournalJournal of Molecular Structure: THEOCHEM
Issue number1-2
StatePublished - Aug 6 2001
Externally publishedYes

Bibliographical note

Funding Information:
The authors acknowledge the support provided by the Advanced Materials Research Institute through DARPA Grant No. MDA 972-97-1-0003.


  • Electrostatic potentials
  • Graphene
  • Local ionization energies
  • Polycyclic hydrocarbons


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