Electronic properties of C58BN fullerenes

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

Research output: Contribution to journalConference article

Abstract

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.

Original languageEnglish
Pages (from-to)225-230
Number of pages6
JournalMaterials Research Society Symposium - Proceedings
Volume349
DOIs
Publication statusPublished - 1994
EventProceedings of the 1994 MRS Spring Meeting - San Francisco, CA, USA
Duration: 1994 Apr 41994 Apr 8

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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    Esfarjani, K., Gu, B. L., Maruyama, Y., Ohno, K., & Kawazoe, Y. (1994). Electronic properties of C58BN fullerenes. Materials Research Society Symposium - Proceedings, 349, 225-230. https://doi.org/10.1557/proc-349-225