Higher Fullerene C<sub>90</sub>의 기하학적 성질에 대한 이론적 연구

곽경도; 하윤식; 서무룡

Journal of the Korean Industrial and Engineering Chemistry, Vol.10, No.6, 881-884, October, 1999

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Higher Fullerene C₉₀의 기하학적 성질에 대한 이론적 연구

Theoretical Study on the Geometric Property of Higher Fullerene C₉₀

곽경도, 하윤식, 서무룡

초록

하이어 풀러렌의 구성요소인 나머지 단위에 대하여 연구하였다. 나머지 단위에 2개의 C₁이 존재할 때마다 C₉₀의 에너지는 약 11.0 kcal/mol 정도 증가하였으며 나머지 단위의 평면성이 1.0 β만큼 증가할 때마다 5.6 kcal/mol 정도의 에너지가 증가하였다. 따라서 46개의 C₉₀ 이성질체 중에서 나머지 단위에 C₁도 존재하지 않고 나머지 단위의 평면성이 적은 것이 안정하다는 사실을 알 수 있었다. 제 존재가 확인되는 C₉₀이성질체들은 이러한 조건을 만족하고 있다.

We have studied the other unit which is partial element in fullerene C₉₀. The energy of the higher fullerene increased by 5.6 kcal/mol for each 1.0β of planarity for the other units and increased by 11.0 kcal/mol for each 2C₁ other unit at RHF/AM1 method. Therefore, we have known that the stable C₉₀ isomer do not have C₁ unit in other unit and have small planarity. The confirmable C₉₀ isomers by experiment satisfies these two conditions.

Keywords:higher fullerene;other units;C₉₀;planarity;geometric property

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[1] Kratschmer W, Lamb LD, Fostiropoulos K, Huffman DR, Nature, 347, 354 (1990)

[2] Babic D, Klein DJ, Sah CH, Chem. Phys. Lett., 211, 235 (1993)

[3] Aihara J, J. Am. Chem. Soc., 117(14), 4130 (1995)

[4] Francois D, Whetten RL, Accounts Chem. Res., 25, 119 (1992)

[5] Jinno K, Matsui H, Ohta H, Saito Y, Nakagawa K, Nagashima H, Itoh K, Chromatographia, 41, 353 (1995)

[6] Saito S, Okada S, Sawada S, Hamada N, Phys. Rev. Lett., 75, 685 (1995)

[7] Hypercube, Hyperchem, Autodesk, Inc. (1996)

[8] Dewar MJS, Zoebisch EG, Healy EF, Stewart JJP, J. Am. Chem. Soc., 107, 3902 (1985)

[9] Dewar MJS, Dieter KM, J. Am. Chem. Soc., 108, 8075 (1986)

[10] Gaussian, Inc. G98W, Pittsburgh, PA (1998)

[11] Binkley JS, Pople JA, Hehre WJ, J. Am. Chem. Soc., 102, 939 (1980)

[12] Yates K, Huckel Molecular Theory, Academic Press, New York (1978)

[13] Achiba Y, Kikuchi K, Aihara Y, Wakabayashi T, Miyake Y, Kainosho M, Science and Technology Fullerene Materials, P. Bernier, D.S. Bethune, L.Y. Chiang, T.W. Ebbessen, R.M. Metzger and J.W. Mintmire Eds., p. 3, Materials Research Society, Pittsburgh (1995)