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

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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2012-12-21 10:34:14

Source: http://nanochemistry.blogspot.com/2012/12/non-hexagonal-ring-defects-and.html