Abstract:
The dynamics of the processes of isomerization and decomposition of C$_{46}$ fullerene has been studied by computer simulation in the real-time regime. At an intermediate stage of evolution of the cluster (before it loses the spheroidal shape), isomers in which groups of adjacent pentagons and hexagons of C–C bonds are connected to each other with two-, four-, and six-atomic carbyne chains have been revealed. An analysis of the potential energy hypersurface has demonstrated that the isomers are quite stable and some of them can be observed experimentally.
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