This article is cited in 39 papers

ATOMS, SPECTRA, RADIATIONS

Simulation of the thermal fragmentation of fullerene C₆₀

L. A. Openov, A. I. Podlivaev

Moscow Engineering Physics Institute (State University)

Abstract: Defect formation and annealing processes in fullerene C₆₀ at T = (4000–6000) K are studied using molecular dynamics with a tight-binding potential. The cluster lifetime until fragmentation, which proceeds, as a rule, through the loss of a C₂ dimer, has been found 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 E _a = (9.2 ± 0.4) eV and A = (8 ± 1) × 10¹⁹s⁻¹. It is shown that fragmentation can occur already after the C₆₀ cluster loses its spherical shape. This fact must be taken into account in theoretical calculations of E _a.

PACS: 36.40.Qv, 61.48.+c, 71.15.Pd

Received: 03.04.2006
Revised: 05.06.2006

 English version: Journal of Experimental and Theoretical Physics Letters, 2006, 84:2, 68–72

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