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Updated: Aug 19, 2026

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics
Published on: September 28, 2016
Dynamics of fullerene coalescence
Yong-Hyun Kim1, In-Ho Lee, K J Chang
1Department of Physics, Korea Advanced Institute of Science and Technology, Daejeon 305-701, Korea. yonghyun@mail.kaist.ac.kr
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) 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.
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