Dynamics of fullerene coalescence

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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.
Publisher
AMER PHYSICAL SOC
Issue Date
2003-02
Language
English
Article Type
Article
Keywords

WALLED CARBON NANOTUBES; MOLECULAR-DYNAMICS; ENCAPSULATED C-60; RARE EVENTS

Citation

PHYSICAL REVIEW LETTERS, v.90, no.6, pp.065501 - 065501

ISSN
0031-9007
DOI
10.1103/PhysRevLett.90.065501
URI
http://hdl.handle.net/10203/83348
Appears in Collection
NT-Journal Papers(저널논문)PH-Journal Papers(저널논문)
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