Generalized Stone-Wales Transformations

Abstract

Abstract We introduce a large class of transformations allowing rearrangements of the fullerene surface. We call this set of rearrangements generalized Stone-Wales transformations (gSW) because the well-known Stone-Wales (or pyracylene) flip may be seen as the simplest representative of the novel gSW family. The interconversion between the two C28 fullerene isomers is presented as a simple example of gSW application. Further examples involving the complete generation of C 60 and C 70 isomer spaces are provided. In both cases, just one fullerene molecule is used as seed data. Some considerations on gSW energetics are also reported.