Simulation of the thermal fragmentation of fullerene C60

被引：0
|
作者：
L. A. Openov
A. I. Podlivaev
机构：
[1] State University,Moscow Engineering Physics Institute
来源：
JETP Letters | 2006年 / 84卷
关键词：
36.40.Qv; 61.48.+c; 71.15.Pd;
D O I：
暂无
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学科分类号：
摘要：
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 Ea = (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 Ea.
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页码：68 / 72
页数：4
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