preprints.org > chemistry and materials science > nanotechnology > doi: 10.20944/preprints201807.0272.v1

Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Version 1 : Received: 15 July 2018 / Approved: 16 July 2018 / Online: 16 July 2018 (10:18:50 CEST)

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 which are, as far as possible, equal throughout the structure at the same distance from the conical apex. Predicted bond angles and bond lengths are shown to agree well with those obtained by relaxing the conventional rolled-up model using the LAMMPS software. 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 into account curvature effects close to the vertex, and from which we may determine an analytical formula which represents an improvement on that for the conventional rolled-up model.

carbon nanocones; geometry; rolled-up model; curvature effects; analytical formulae

Chemistry and Materials Science, Nanotechnology

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