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) C120 nanocapsule from two C60 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.
@article{arxiv.cond-mat/0211059,
title = {Dynamics of fullerene coalescence},
author = {Yong-Hyun Kim and In-Ho Lee and K. J. Chang and Sangsan Lee},
journal= {arXiv preprint arXiv:cond-mat/0211059},
year = {2009}
}
Comments
4 pages, 2 figures, 1 supplementary movie at http://dielc.kaist.ac.kr/yonghyun/coal.mpeg. To be published in Physical Review Letters