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.
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Verberck, B., Tarakina, N. Tubular fullerenes inside carbon nanotubes: optimal molecular orientation versus tube radius. Eur. Phys. J. B 80, 355–362 (2011). https://doi.org/10.1140/epjb/e2011-10952-1
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DOI: https://doi.org/10.1140/epjb/e2011-10952-1