title: Non-hexagonal-ring defects and structures induced by healing and strain in graphene and functionalized graphene.
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.
authors.affiliation: Departamento de Física, Universidade Federal de Minas Gerais, Belo Horizonte, MG, Brazil.
authors.forename: Joice
authors.initials: J
authors.lastname: da Silva-Araújo
authors.forename: A J M
authors.initials: AJ
authors.lastname: Nascimento
authors.forename: Hélio
authors.initials: H
authors.lastname: Chacham
authors.forename: R W
authors.initials: RW
authors.lastname: Nunes