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Numerical simulation of the thermal fragmentation process in fullerene C60

L. A. Openov·A. I. Podlivaev
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Abstract

The processes of defect formation and annealing in fullerene C60 at T=(4000-6000)K are studied by the molecular dynamics technique with a tight-binding potential. The cluster lifetime until fragmentation due to the loss of a C2 dimer has been calculated as a function of temperature. The activation energy and the frequency factor in the Arrhenius equation for the fragmentation rate have been found to be Ea = (9.2 +- 0.4) eV and A = (8 +- 1)10^{19} 1/s. It is shown that fragmentation can occur after the C60 cluster loses its spherical shape. This fact must be taken into account in theoretical calculations of Ea.

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L. A. Openov, A. I. Podlivaev. 2006-09-12. Numerical simulation of the thermal fragmentation process in fullerene C60. https://doi.org/10.1134/s0021364006140050

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