Abstract:
The initial stage of the defect formation in the C$_{20}$ and C$_{36}$ 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 C$_{60}$ 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 C$_{20}$ and C$_{36}$ fullerenes transform into metastable defect configurations with two adjacent “windows” on their surface, whereas a similar configuration of the C$_{60}$ 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 (C$_{36}$)$_n$ fullerites.
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