Microscopic mechanism of fullerene fusion

Seungwu Han, Mina Yoon, Savas Berber, Noejung Park, Eiji Osawa, Jisoon Ihm, David Tománek

Research output: Contribution to journalArticlepeer-review

62 Scopus citations

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 languageEnglish
Article number113402
Pages (from-to)113402-1-113402-4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume70
Issue number11
DOIs
StatePublished - Sep 2004
Externally publishedYes

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.

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