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

TL;DR

This study uses ab initio calculations to explore how strain induces the formation of various non-hexagonal-ring defects in graphene and related materials, revealing new stable structures with high defect concentrations.

Contribution

It demonstrates that strain can generate stable, complex non-hexagonal defects in graphene, graphane, and graphenol, expanding understanding of defect formation mechanisms.

Findings

Strain induces formation of stable non-hexagonal defects.

Stone-Wales defect acts as a seed for defect multiplication.

Novel structures with high defect concentrations are stable.

Abstract

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.