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Phase transition in fullerenes C60 and C240 are investigated by means ofconstant-temperature molecular dynamics simulations. In the phase transitionregion, the assembly (and fragmentation) of the C60 cage from (and to) thegaseous state is demonstrated via the dynamical coexistence of two phases. Inthis critical region, the fullerene system is seen to continuously oscillatebetween the carbon cage (the solid phase) and the state of carbon dimers andshort chains (the gas phase). These oscillations correspond to consecutivedisintegration and formation of the fullerene. Furthermore, thetemperature-dependent heat capacity of the fullerene features a prominent peak,signifying the finite system analogue of a first-order phase transition. Thesimulations were conducted for 500 ns using a topologically-constrainedpairwise forcefield which was developed for this work. Results of thesimulations were supplemented by a statistical mechanics analysis to accountfor entropy and pressure corrections, corresponding to experimental conditions.These corrections lead to a phase transition temperature of 3800-4200 K forpressure 10-100 kPa, in good agreement with available experimental values.

Phase transitions in fullerenes: Fragmentation and reassembly of the carbon cage