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Citation: Liu Feng-Ling. Study on the Rotational Barriers of C₆₀ Molecule in Crystal at Room Temperature[J]. Acta Physico-Chimica Sinica, ;1997, 13(06): 537-541. doi: 10.3866/PKU.WHXB19970611 shu

Study on the Rotational Barriers of C₆₀ Molecule in Crystal at Room Temperature

Liu Feng-Ling

1.
Department of Chemistry,Shandong Normal University,Jinan 250014

Received Date: 31 October 1996
Available Online: 15 June 1997

Rotation of C60 molecule in C60 crystal was studied by using the L-J potential, the rotational barriers on six different rotational axes have been obtained. Since C60 molecule in the crystal rotates with a high speed, the interaction potential of the rotational molecule with other C60 molecules was considered as the average of the latter being distribute on the sphere of the rotating molecule. In the computational process, the nearest -neighbor interactions and the second nearest-neighbor interactions have been considered. The results show that the second nearest -neighbor interactions have neglected influence on the rotational barriers.
- The crystal of C₆₀,
- Rotational barrier,
- L-J potential
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Study on the Rotational Barriers of C60 Molecule in Crystal at Room Temperature

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通讯作者: 陈斌, bchen63@163.com

Study on the Rotational Barriers of C₆₀ Molecule in Crystal at Room Temperature