Theoretical Analysis of Molecular Orientational Transition in Solid C60

Yukiumi KITA*, Jun KOSEKI and Isamu OKADA

Quantum Chemistry Division, Yokohama City University
Seto 22-2, Kanazawa-ku, Yokohama, 236-0027, Japan

(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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