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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 24, Number 4
BKCSDE 24(4)
April 20, 2003 

The Electronic Structure and Stability of the Heterofullerene : C(60-2x)(BN)x
Kyeong Ae Yee, Hongsuk Yi, Sangsan Lee, Sung Kwon Kang, Jin Soo Song, Seeyearl Seong
Heterofullerene, Electronic structure, MO calculation
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 C59B has been reported. The electronic structures of C(60-2x)(BN)x systems, isoelectronic with C60 have been explored by Extended Hukel, AM1 and ab initio methods. The polyhedral assembly energy are 7.7 kcal greater than C60 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.
494 - 498
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