Non-hexagonal-ring defects and structures induced by strain in graphene and in functionalized graphene

Details Non-hexagonal-ring defects and structures induced by strain in graphene and in functionalized graphene Non-hexagonal-ring defects and structures induced by strain in graphene and in functionalized graphene

2012-03-15

arxiv.org/abs/1203.3550v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

Scientific paper

We perform {\textit ab initio} calculations for the strain-induced formation of non-hexagonal-ring defects in graphene, graphane (planar CH), and graphenol (planar COH). We find that the simplest of such topological defects, the Stone-Wales defect, acts as a seed for strain-induced dissociation and multiplication of topological defects. Through the application of inhomogeneous deformations to graphene, graphane and graphenol with initially small concentrations of pentagonal and heptagonal rings, we obtain several novel stable structures that possess, at the same time, large concentrations of non-hexagonal rings (from fourfold to elevenfold) and small formation energies.

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