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Electronic Properties of C58Bn Fullerenes

Published online by Cambridge University Press:  22 February 2011

Keivan Esfarjani ,
Bing-Lin Gu ,
Yutaka Maruyama ,
Kaoru Ohno  and
Yoshiyuki Kawazoe
Keivan Esfarjani
Affiliation:
Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980, Japan
Bing-Lin Gu
Affiliation:
On leave from Department of Physics, Tsinghua University, Beijing, 100084, China
Yutaka Maruyama
Affiliation:
On leave from Department of Physics, Tsinghua University, Beijing, 100084, China
Kaoru Ohno
Affiliation:
On leave from Department of Physics, Tsinghua University, Beijing, 100084, China
Yoshiyuki Kawazoe
Affiliation:
On leave from Department of Physics, Tsinghua University, Beijing, 100084, China
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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 Is, 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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 349: Symposium T – Novel Forms of Carbon II , 1994 , 225
Copyright
Copyright © Materials Research Society 1994

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References

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