Title
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Tubular fullerenes inside carbon nanotubes : optimal molecular orientation versus tube radius
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Author
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Abstract
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We present an investigation of the orientations and positions of tubular fullerene molecules (C90, ..., C200) encapsulated in single-walled carbon nanotubes (SWCNT), a series of so-called fullerene nanopeapods. We find that increasing the tube radius leads to the following succession of energetically stable regimes: (1) lying molecules positioned on the tube's long axis; (2) tilted molecules on the tube's long axis; and (3) lying molecules shifted away from the tube's long axis. As opposed to C70 and C80 molecules encapsulated in a SWCNT, standing orientations do not develop. Our results are relevant for the possible application of molecular-orientation-dependent electronic properties of fullerene nanopeapods, and also for the interpretation of future experiments on double-walled carbon nanotube formation by annealing fullerene peapod systems. |
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Language
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English
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Source (journal)
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European physical journal : B : condensed matter and complex systems. - Berlin
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Publication
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Berlin
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2011
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ISSN
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1434-6028
[print]
1434-6036
[online]
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DOI
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10.1140/EPJB/E2011-10952-1
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Volume/pages
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80
:3
(2011)
, p. 355-362
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ISI
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000289576200010
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Full text (Publisher's DOI)
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Full text (publisher's version - intranet only)
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