Electronic structure of fluorine doped graphite nanoclusters

R. Saito, M. Yagi, T. Kimura, G. Dresselhaus, M. S. Dresselhaus

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39 Citations (Scopus)


The electronic structure of fluorine-doped graphite nanoclusters is calculated by a semi-empirical quantum calculation. We find a local deformation of the graphite nanocluster upon fluorine doping resulting from a change in the electronic structure of the host carbon atoms from sp2 to sp3 hybridization. By adding fluorine atoms one by one, we found that the fluorine atoms first terminate at edge sites of the nanographite cluster, and then interior carbon atoms become doped by the added fluorine atoms by breaking the π bonds between a carbon atom and its neighboring carbon atoms. We also discuss the occurrence of unpaired spins in the graphite nanoclusters arising from F doping.

Original languageEnglish
Pages (from-to)715-721
Number of pages7
JournalJournal of Physics and Chemistry of Solids
Issue number6
Publication statusPublished - 1999 Jun
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics


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