engleski

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

Energies of graphene nanocones with 1-5 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 disclination core energy, the bending energy of the cone surface, and the "line tension" energy of the cone edge that originates in reduced 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.

graphene; cone; energetics; disclination; bendind; edge

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