Abstract
We perform ab initio calculations for the strain-induced formation of non-hexagonal-ring defects in graphene, graphane (hydrogen-functionalized graphene) and graphenol (hydroxyl-functionalized graphene). 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 varying initial concentrations of pentagonal and heptagonal rings and small-sized voids, 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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