Dynamical and Thermal Behaviour of Fullerenes

Progress in Physics of Clusters, Ed. G. N. Chuev and V. D. Lakhno and A. P. Nefedov, World Scientific (1999)

Dynamical and Thermal Behaviour of Fullerenes

M.J. López, P.A. Marcos, A. Rubio, J.A. Alonso

Constant energy Molecular Dynamics simulations have been performed to study the structural, thermal and dynamical properties of small carbon clusters and fullerenes over a wide range of temperatures , i.e., T = 0 K to above the melting point of graphitic carbon. The Tersoff potential is used to mimic the covalent bond between carbon atoms in the clusters. First we focus on the possible isomeric forms of the clusters and then we investigate the phases and phase changes in the clusters as a function of the temperature. We present evidences of low-temperature (below the 'melting point') structural transformations of the clusters. At high temperatures the clusters iniciate the solid-to-liquid phase transition. However, the thermal decomposition of the clusters (cluster fragmentation) ocurrs before reaching the liquid-like state. The high temperature behaviour of the clusters has implications in the formation, growth, and annealing mechanisms of different carbon structures.

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