Tubular fullerenes inside carbon nanotubes: optimal molecular orientation versus tube radius |
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Authors: | B Verberck N V Tarakina |
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Institution: | (1) Physicochemistry of Carbon Materials Research Group, Department of Chemistry, N. Copernicus University, Gagarin St. 7, 87-100 Toruń, Poland;(2) Centre for Advanced Microscopy, University of Reading, Whiteknights, Reading, RG6 6AF, UK;(3) Applied Physics, RMIT University, GPO Box 2476V, Melbourn, Victoria, 3001, Australia; |
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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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