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Park, Noejung
Computational Physics & Electronic Structure Lab
Research Interests
  • Electronic structure calculation, computational physics, computational material science

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Microscopic mechanism of fullerene fusion

Cited 41 times inthomson ciCited 38 times inthomson ci
Title
Microscopic mechanism of fullerene fusion
Author
Han, SWYoon, MBerber, SPark, NoejungOsawa, EIhm, JTomanek, D
Keywords
MOLECULAR-DYNAMICS SIMULATIONS; STONE-WALES REARRANGEMENT; CARBON NANOTUBES; HIGH-PRESSURE; AB-INITIO; C-60; BUCKMINSTERFULLERENE; C60; TRANSFORMATION; TRANSITION
Issue Date
2004-09
Publisher
AMERICAN PHYSICAL SOC
Citation
PHYSICAL REVIEW B, v.70, no.11, pp. -
Abstract
Combining total energy calculations with a search of phase space, we investigate the microscopic fusion mechanism of C60 fullerenes. We find that the (2 + 2) cycloaddition reaction, a necessary precursor for fullerene fusion, may be accelerated inside a nanotube. Fusion occurs along the minimum energy path as a finite sequence of Stone-Wales transformations, determined by a graphical search program. Search of the phase space using the "string method" indicates that Stone-Wales transformations are multistep processes, and provides detailed information about the transition states and activation barriers associated with fusion.
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DOI
10.1103/PhysRevB.70.113402
ISSN
2469-9950
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PHY_Journal Papers
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