Numerical simulation of the thermal fragmentation process in fullerene C60

Details Numerical simulation of the thermal fragmentation process in fullerene C60 Numerical simulation of the thermal fragmentation process in fullerene C60

2006-09-12

arxiv.org/abs/cond-mat/0609267v1

Pis'ma v Zh. Exp. Teor. Fiz. 84 (2006) 73 [JETP Lett. 84 (2006) 68]

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

12 pages, 3 figures

Scientific paper

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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