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- W2079501098 abstract "Abstract The optimal orientation of a C 70 molecule encapsulated in a single‐walled carbon nanotube (SWCNT) depends on the tube radius. We compare discrete atomistic calculations with the results of a continuous tube approximation. We accurately determine the optimal molecular orientation as a function of the tube radius; for low (7 Å) and high (7.2 Å) tube radii, lying and standing molecular orientations are recovered, respectively. In between, we observe a transition regime. We determine the optimal intermolecular distance for a chain of on‐axis C 70 molecules inside a SWCNT. Finally, we discuss the consequences of our results, agreeing well with recent X‐ray diffraction experiments, on the eventual formation of a double‐walled carbon nanotube. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)" @default.
- W2079501098 created "2016-06-24" @default.
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- W2079501098 date "2007-11-01" @default.
- W2079501098 modified "2023-10-03" @default.
- W2079501098 title "Anisotropic packing of C<sub>70</sub> molecules in carbon nanotubes" @default.
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- W2079501098 doi "https://doi.org/10.1002/pssb.200776144" @default.
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