Dynamics of fullerene coalescence

TL;DR

This paper simulates fullerene coalescence processes, revealing detailed atomic pathways and energy barriers involved in forming various nanocapsules under electron-beam or heat treatment.

Contribution

It introduces a classical action minimization approach to model fullerene coalescence dynamics, providing insights into bond rotations and energy barriers.

Findings

Formation of (5,5) C120 nanocapsule involves 10 bond rotations.

Large nanocapsules require over 25 bond rotations.

Transition barriers range from 10 to 12 eV.

Abstract

Fullerene coalescence experimentally found in fullerene-embedded single-wall nanotubes under electron-beam irradiation or heat treatment is simulated by minimizing the classical action for many atom systems. The dynamical trajectory for forming a (5,5) C$_{120}$ nanocapsule from two C$_{60}$ fullerene molecules consists of thermal motions around potential basins and ten successive Stone-Wales-type bond rotations after the initial cage-opening process for which energy cost is about 8 eV. Dynamical paths for forming large-diameter nanocapsules with (10,0), (6,6), and (12,0) chiral indexes have more bond rotations than 25 with the transition barriers in a range of 10--12 eV.