Orientational melting of two-shell carbon nanoparticles: molecular dynamics study

Details Orientational melting of two-shell carbon nanoparticles: molecular dynamics study Orientational melting of two-shell carbon nanoparticles: molecular dynamics study

2000-09-03

arxiv.org/abs/physics/0009011v2

Chem. Phys. Lett., 328, 355-362(2000)

Physics

Atomic and Molecular Clusters

9 pages, 10 figures, some new simulation results and formulations introduced

Scientific paper

10.1016/S0009-2614(00)00971-4

The energetic characteristics of two-shell carbon nanoparticles ("onions") with different shapes of second shell are calculated. The barriers of relative rotation of shells are found to be surprisingly small; therefore, free relative rotation of shells can take place at room temperature. The intershell orientational melting of the nanoparticle $C_{60}@C_{240}$ is studied by molecular dynamics. The parameters of Arrhenius formula for jump rotational intershell diffusion are calculated. The definition of orientational melting temperature is proposed as the temperature when the transition probability over barrier between equivalent potential minima is equal to 1/2. The temperature of orientational melting of the nanoparticle $C_{60}@C_{240}$ is about 60 K.

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