Tubular fullerenes inside carbon nanotubes: optimal molecular orientation versus tube radius

B. Verberck () and N. V. Tarakina

The European Physical Journal B: Condensed Matter and Complex Systems, 2011, vol. 80, issue 3, 355-362

Abstract: We present an investigation of the orientations and positions of tubular fullerene molecules (C 90 , ..., C 200 ) 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 C 70 and C 80 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. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2011

Date: 2011
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DOI: 10.1140/epjb/e2011-10952-1

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