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

Abstract

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.

Keywords

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

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