(Received: June 18, 2009; Accepted for publication: September 8, 2009)
Dedicated to the late Prof. Kazuhide MORI.
Molecular dynamics calculations with constant-temperature and constant-pressure scheme are used to investigate the rotational properties, especially the molecular orientational transition between stable and metastable molecular orientations (rotation-jump), of C60molecules in solid state. The analysis of the event probability of rotation-jumps induced at around the structural phase transition temperature suggests the existence of two different processes of the molecular rotation-jump in solid C60. One is the rotational motion with gear mechanics, in which the rotation-jump of neighboring C60's are induced at almost the same time. The other is the propagation of rotation-jump with the velocity of ~ 3 A/ps through solid C60.
Keywords: Fullerene, C60, Molecular dynamics, Molecular orientation
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