Abstract
The initial stage of the defect formation in the C20 and C36 fullerenes has been investigated by the ab initio method and in terms of tight-binding models. A comparison with the Stone-Wales transformation in the C60 fullerene has revealed the presence of two independent stages in this process, the first of which is an “incomplete” Stone-Wales transformation. At this stage, the C20 and C36 fullerenes transform into metastable defect configurations with two adjacent “windows” on their surface, whereas a similar configuration of the C60 fullerene is unstable and corresponds to a saddle stationary point of the potential energy of the cluster. A new mechanism of plastic deformation due to the Stone-Wales transformation has been predicted for the (C36)n fullerites.
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