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 (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.

Tuning the mechanical properties of silicene nanosheet by auxiliary cracks: a molecular dynamics study

“…71 It is also reported for graphene nanosheet and nanotube that the formation of defect is more energetically favorable at higher strain as this conguration can reduce tensile strain due to the ability of heptagonal conguration of bonds to be stretched more than hexagonal conguration. 77,78 The atomic movements at the crack tip are found to be parallel with the loading direction whereas the movement is at an angle without the presence of auxiliary cracks (Fig. 4).…”

Graphane and hydrogenated graphene

“…22 Theoretical studies were carried out to investigate the topological defects in graphane, showing that Stone-Wales (heptagon-pentagon) defects act as seeds for strain induced propagation and multiplication of topological defects. 23 It was also predicted that graphane nanoribbons should have unique optical properties. 24 Wettability of graphane was calculated to result in a water contact angle of 731.…”

Resolving Atomic Connectivity in Graphene Nanostructure Junctions

“…The formation of nonhexagonal ring defects induces strain within the graphene sheet, respectively in the created junction. 28 The resultant bending of the neighboring rings leads to a slight distortion and consequently results in a measurable deviation from the planar configuration of the junction on the substrate (Figure 2d and Supporting Information Figure S2b). Nonplanarity is, however, the major obstacle for constantheight mapping of surfaces, as the high sensitivity of the tuning fork sensor to resonance frequency shifts is limited to a rather small range in tip−sample separation.…”