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.
Original language | English |
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Article number | 113402 |
Pages (from-to) | 113402-1-113402-4 |
Journal | Physical Review B - Condensed Matter and Materials Physics |
Volume | 70 |
Issue number | 11 |
DOIs | |
State | Published - Sep 2004 |
Externally published | Yes |
Funding
This work was partly supported by NSF-NIRT Grant No. DMR-0103587. NP and JI were supported by the CNNC. We thank Weinan E and Weiqing Ren for providing subroutines for the string method.