Title
Tubular fullerenes inside carbon nanotubes : optimal molecular orientation versus tube radius
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Berlin ,
Subject
Physics
Source (journal)
European physical journal : B : condensed matter and complex systems. - Berlin
Volume/pages
80(2011) :3 , p. 355-362
ISSN
1434-6028
ISI
000289576200010
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
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.
E-info
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