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Search for the Ground State of C60B10

Published online by Cambridge University Press:  15 February 2011

Keivan Esfarjani ,
Kaoru Ohno  and
Yoshiyuki Kawazoe
Keivan Esfarjani
Affiliation:
Institute for Materials Research, Tohoku University, Sendai 980-77, Japan
Kaoru Ohno
Affiliation:
Institute for Materials Research, Tohoku University, Sendai 980-77, Japan
Yoshiyuki Kawazoe
Affiliation:
Institute for Materials Research, Tohoku University, Sendai 980-77, Japan
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Abstract

Recent experimental discovery of C60B10 has motivated the present search for the possible atomic structures of this system. We have already studied the electronic properties of C58BN within the density functional theory, and are interested in the effects of other substitutions of carbon atoms by boron and nitrogen in fullerenes. In our all-electron calculation, we adopt the mixed-basis approach in which 1s and 2p orbitals in addition to about 3000 plane waves are included. The total energy and the band gap of many possible configurations are calculated in order to predict the most stable structure of this system. The density of states is presented as well for the ground state configuration.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 359: Symposium G – Science and Technology of Fullerene Materials , 1994 , 229
Copyright
Copyright © Materials Research Society 1995

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References

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