Specific features of the stone-wales transformation in the C20 and C36 fullerenes

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.