Zeitschrift für Physik D 40, 385 - 388 (1997)

Thermal behaviour of carbon clusters and small fullerenes

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

The structural and thermal properties of small carbon clusters (C_N, N = 13, 20, and 32) are investigated by constant energy Molecular Dynamics simulations over a wide range of temperatures, i.e., from T=0 K to above the melting point of graphitic carbon. The Tersoff interatomic potential [6] is used to mimic the covalent bond between the carbon atoms in the cluster. We find that small carbon clusters start to fragment or to evaporate atoms or C₂ or C₃ units before fully developing a liquidlike phase. As a consequence, some relevant isomers (such as rings, bowls, hollow cages) are thermally isolated from each other i.e., there are no thermally activated isomerization transitions between them. Possible implications of our results on the growth mechanism of fullerenes are discussed.

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http://dx.doi.org/10.1007/s004600050233