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Ordered and disordered packing of coronene molecules in carbon nanotubes

Physical Chemistry Chemical Physics, ISSN: 1463-9076, Vol: 15, Issue: 41, Page: 18108-18114
2013
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Article Description

Monte Carlo simulations of coronene molecules in single-walled carbon nanotubes (SWCNTs) and dicoronylene molecules in SWCNTs are performed. Depending on the diameter D of the encapsulating SWCNT, regimes favoring the formation of ordered, one-dimensional (1D) stacks of tilted molecules (D ≤ 1.7 nm for coronene@SWCNT, 1.5 nm ≤ D ≤ 1.7 nm for dicoronylene@SWCNT) and regimes with disordered molecular arrangements and increased translational mobilities enabling the thermally induced polymerization of neighboring molecules resulting in the formation of graphene nanoribbons (GNRs) are observed. The results show that the diameter of the encapsulating nanotube is a crucial parameter for the controlled synthesis of either highly ordered 1D structures or GNR precursors. © 2013 the Owner Societies.

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