Electronic properties of C58BN fullerenes

Keivan Esfarjani, Bing Lin Gu, Yutaka Maruyama, Kaoru Ohno, Yoshiyuki Kawazoe

研究成果: Conference article査読


Recent studies of electronic structure of solid fullerenes have revealed many interesting properties of these systems. In the present paper, the effects of substitution of carbon atoms by nitrogen and/or boron. We have modified our C60 fcc band-structure program to calculate the electronic properties of the C58BN fcc crystal, where we adopt the mixed-basis approach in which the 1s, 2s, and 2p orbitals in addition to about 2000 plane waves are included. The band structure and the charge density distribution are calculated for the first time. When B and N are substituted in places of two C atoms sharing a double bond in C60, we found that there is no donor nor accepter level, and no net charge transfer between B and N. This character is considerably different from the boron-substituted fullerenes.

ジャーナルMaterials Research Society Symposium - Proceedings
出版ステータスPublished - 1994
イベントProceedings of the 1994 MRS Spring Meeting - San Francisco, CA, USA
継続期間: 1994 4月 41994 4月 8

ASJC Scopus subject areas

  • 材料科学(全般)
  • 凝縮系物理学
  • 材料力学
  • 機械工学


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