Carbon Nanocones with Curvature Effects Close to the Vertex
BJ Cox and JM Hill, NANOMATERIALS, 8, 624 (2018).
The conventional rolled-up model for carbon nanocones assumes that the cone is constructed from a rolled-up graphene sheet joined seamlessly, which predicts five distinct vertex angles. This model completely ignores any effects due to the changing curvature, and all bond lengths and bond angles are assumed to be those for the planar graphene sheet. Clearly, curvature effects will become more important closest to the cone vertex, and especially so for the cones with the smaller apex angles. Here, we construct carbon nanocones which, in the assembled cone, are assumed to comprise bond lengths and bond angles that are, as far as possible, equal throughout the structure at the same distance from the conical apex. The predicted bond angles and bond lengths are shown to agree well with those obtained by relaxing the conventional rolled-up model using Lammps software (version: 11 September 2008). The major objective here is not simply to model physically realisable carbon nanocones for which numerical procedures are far superior, but rather, to produce an improved model that takes curvature effects close to the vertex into account, and from which we may determine an analytical formula which represents an improvement on the conventional rolled-up model.
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