Microscopic mechanism of fullerene fusion
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- Microscopic mechanism of fullerene fusion
- Han, SW; Yoon, M; Berber, S; Park, Noejung; Osawa, E; Ihm, J; Tomanek, D
- MOLECULAR-DYNAMICS SIMULATIONS; STONE-WALES REARRANGEMENT; CARBON NANOTUBES; HIGH-PRESSURE; AB-INITIO; C-60; BUCKMINSTERFULLERENE; C60; TRANSFORMATION; TRANSITION
- Issue Date
- AMERICAN PHYSICAL SOC
- PHYSICAL REVIEW B, v.70, no.11, pp. -
- 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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