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Zoekopdracht: journal id: "physicalxreviewxb"

AuteursF. Colonna, A. Fasolino, E.J. Meijer
TitelGraphitization of single-wall nanotube bundles at extreme conditions: Collapse or coalescence route
TijdschriftPhysical Review B
Jaargang88
Jaar2013
Nummer16
Pagina's165416-
ISSN10980121
FaculteitFaculteit der Natuurwetenschappen, Wiskunde en Informatica
Instituut/afd.FNWI: Van 't Hoff Institute for Molecular Sciences (HIMS)
SamenvattingWe determine the reaction phase diagram and the transformation mechanism of (5,5) and (10,10) single-walled carbon nanotube bundles up to 20 GPa and 4000 K. We use Monte Carlo simulations, based on the state-of-the-art reactive potential LCBOPII, that incorporates both covalent and van der Waals interactions among the tubes. At low temperature, upon increasing pressure, large (10,10) nanotubes first collapse and then coalesce, yielding almost perfect graphitic structures. In contrast, small (5,5) nanotubes do not collapse, but coalesce and transform to graphite via a mixed graphite-tube structure. At high temperature (above similar to 2000 K), for both (10,10) and (5,5) nanotubes, coalescence dominates the transformation to graphitic structures. We argue that the sp(3)-interlinking defects appearing at coalescence can act as seed and facilitate the transformation to diamond structures.
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