Stone-Wales Transformation Paths in Fullerene C60

TL;DR

This paper investigates the mechanisms and pathways of Stone-Wales transformations in fullerene C60, revealing that high-temperature conditions lead to different transformation paths than previously thought, due to the potential energy surface topology.

Contribution

It introduces a theoretical analysis of dynamic transformation paths at high temperatures, contrasting them with known adiabatic paths, highlighting the role of the potential energy surface.

Findings

Dynamic transformation paths differ at high temperatures.

Presence of near-flat regions in the potential energy surface.

Sequence of bond rupture and formation varies from adiabatic paths.

Abstract

The mechanisms of formation of a metastable defect isomer of fullerene C60 due to the Stone-Wales transformation are theoretically studied. It is demonstrated that the paths of the "dynamic" Stone-Wales transformation at a high sufficient for overcoming potential barriers) temperature can differ from the two "adiabatic" transformation paths discussed in the literature. This behavior is due to the presence of a great near-flat segment of the potential-energy surface in the neighborhood of metastable states. Besides, the sequence of rupture and formation of interatomic bonds is other than that in the case of the adiabatictransformation.