Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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The Electronic Structure and Stability of the Heterofullerene :C(60-2x)(BN)x

  • Yee, Kyeong-Ae (Korea Institute of Science & Technology) ;
  • Yi, Hong-Suk (Supercomputing Center, Korea Institute of Science and Technology Information) ;
  • Lee, Sang-San (Supercomputing Center, Korea Institute of Science and Technology Information) ;
  • Kang, Sung-Kwon (Department of Chemistry, Chungnam National University) ;
  • Song, Jin-Soo (Department of Chemistry, Chungnam National University) ;
  • Seong, See-Yearl (Bio-informatics and Molecular Design Center, Soongsil University)
  • Published : 2003.04.20
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Abstract

The transition from aromatics to heteroaromatics is very attractive since it provides an extremely large structural variety, the chemical functionality as well as the possibilities for electronic tuning of the fullerene properties. A synthesis of heterofullerenes in macroscopic quantities is unknown however the spectrometric detection of $C_{59}B$ has been reported. The electronic structures of $C_{(60-2x)}(BN)_x$ systems, isoelectronic with $C_{60}$ have been explored by Extended Hukel, AM1 and ab initio methods. The polyhedral assembly energy are 7.7 kcal greater than $C_{60}$ when one B-N unit is substituted with C-C unit. The assembly energies are getting bigger if more B-N unit is introduced. We focus on HOMO-LUMO energy gap and the stability effects in $C_{(60-2x)}(BN)_x$ with different compositions of $(BN)_x$ moiety. The bonding properties of the substituent atoms were investigated in detail.

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References

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