Continuum and all-atom description of the energetics of graphene nanocones

TL;DR

This study provides an atomically detailed and continuum-based analysis of the energetics of graphene nanocones with varying disclinations, highlighting the influence of edge saturation on cone stability and formation.

Contribution

It introduces a combined atomistic and continuum model to analyze the energetics of graphene nanocones with different disclinations and edge conditions.

Findings

Energetics depend on disclination number and edge saturation.

Continuum expressions accurately describe cone energetics.

Edge hydrogenation significantly affects cone stability.

Abstract

Energies of graphene nanocones with 1 to 5 pentagonal disclinations are studied on an atomically detailed level. The numerical results are interpreted in terms of three different contributions to the cone energy: the core disclination energy, the bending energy of the cone surface, and the ''line tension'' energy of the cone edge that is related to different coordination of carbon atoms situated at the edge. This continuum description allows for a construction of analytic expressions for the cone energetics and indicates different regimes of cone sizes in which cones with a particular number of disclinations are preferred energywise. An important result of the study is that the energetics of various types of cones profoundly depends upon whether the dangling carbon bonds at the cone basis are saturated by hydrogen atoms or not. This may be of use for explaining the differences in the yields of various cone types in different production processes.