Theoretical Study on the Geometric Property of Higher Fullerene C90

Higher Fullerene C90의 기하학적 성질에 대한 이론적 연구

  • Kwak, K.D. (Department of Chemistry, Gyeongsang National University) ;
  • Ha, Y.S. (Department of Chemical engeering, Inha University) ;
  • Seo, M.R. (Department of Chemistry, Gyeongsang National University)
  • Received : 1999.05.21
  • Accepted : 1999.09.04
  • Published : 1999.10.10


We have studied the other unit which is partial element in fullerene $C_{90}$. The energy of the higher fullerene increased by 5.6 kcal/mol for each $1.0{\beta}$ of planarity for the other units and increased by 11.0 kcal/mol for each $2C_1$ other unit at RHF/AM1 method. Therefore, we have known that the stable $C_{90}$ isomer do not have $C_1$ unit in other unit and have small planarity. The confirmable $C_{90}$ isomers by experiment satisfies these two conditions.


higher fullerene;other units;$C_{90}$;planarity;geometric property


  1. J. Am. Chem. Soc. v.102 J. S. Binkley;J. A. pople;W. J. Hehre
  2. Huckel molecular Theory K. Yates
  3. Science and Technology Fullerene Materials Y. Achiba;K. Kikuchi;P. Bernier(ed.);D. S. Bethune(ed.);L. Y. Chiang(ed.);T. W. Ebbessen(ed.);R. M. Metzger(ed.);J. W. Mintmire(ed.)
  4. Chem. Phys. Lett. v.211 D. Babic;D. J. Klein;C. H. Sah
  5. Hyperchem Hypercube Autodesk, Inc.
  6. J. Am. Chem. Soc. v.107 M. J. S. Dewar;E. G. Zoebisch;E. F. Healy;J. J. P. Stewart
  7. Nature v.347 W. Kratschmer;L. D. Lamb;K. Fostiropoulos;D. R. Huffman
  8. J. Am. Chem. Soc. v.117 J. I. Aihara
  9. G98W Gaussian, Inc.
  10. J. Am. Chem. Soc. v.108 M. J. S. Dewar;K. M. Dieter
  11. Phys. Rev. Lett. v.75 S. Saito;S. Okada;S. Sawada;N. Hamada
  12. Chromatographia v.41 K. Jinno;H. Matsui;H. Ohta;Y. Saito;K. Nakagawa;H. Nagashima;K. Itoh
  13. Acc. Chem. Res. v.25 D. Francois;R. L. Whetten