Electronic structure of fluorine doped graphite nanoclusters

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

研究成果: Article査読

40 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)715-721
ページ数7
ジャーナルJournal of Physics and Chemistry of Solids
60
6
DOI
出版ステータスPublished - 1999 6月
外部発表はい

ASJC Scopus subject areas

  • 化学 (全般)
  • 材料科学(全般)
  • 凝縮系物理学

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