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

2000/09/30 by Yurii E. Lozovik, Yu.E. Lozovik, Andrey M. Popov +1 · 3 citations
Chemistry · Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Carbon Nanotubes in Composites #Fullerene Chemistry and Applications #nanoparticles nucleation surface interactions #physics.atm-clus

paper · pdf · doi:10.1016/s0009-2614(00)00971-4

published as Chem. Phys. Lett., 328, 355-362(2000) · 9 pages, 10 figures, some new simulation results and formulations introduced

openalex publication_date 2000/10/01 · arxiv created 2001/03/26 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

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 C₆₀@C₂₄₀ 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 C₆₀@C₂₄₀ is about 60 K.

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