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 4 → 1994 4月 8
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