Self-Passivating Edge Reconstructions of Graphene

Abstract

Planar reconstruction patterns at the zigzag and armchair edges of graphene were investigated with density functional theory. It was unexpectedly found that the zigzag edge is metastable and a planar reconstruction spontaneously takes place at room temperature. The reconstruction changes electronic structure and self-passivates the edge with respect to adsorption of atomic hydrogen from molecular atmosphere. [5], fully attempts to use its flexible chemistry. In applications for nanoscale materials and devices, it is often the atomic and electronic structure of boundaries and surfaces that is responsible for mechanical, electronic and chemical properties.Since the properties of nanomaterial depend on the precise atomic geometry, its knowledge is crucial for focused preparation of experiments and for worthy theoretical modeling. Only this enables the further development of nanoelectronic components, nanoelectromechanical devices and hydrogen storage materials [3,6], or the usage of carbon in compound designs [7].

Face the Edges: Catalytic Active Sites of Nanomaterials

“…The chiral‐GNR (CGNR) is composed by a combination of armchair and zigzag sites. The zigzag edges are metastable and easy to reconstruction into pentagon‐heptagon configurations at room temperature based on theoretical calculations 188. The chemical natures of zigzag sites and armchair sites were long under debating that whether there are substituent groups.…”

Nanotomy-based production of transferable and dispersible graphene nanostructures of controlled shape and size

“…4c), owing to the instability of dangling bonds on graphene edges. Density functional theory-based calculations show that reconstructed zigzag edges feature the lowest energy within several explored edges, followed by pristine, reconstructed armchair, and pristine zigzag edges 40 . Graphene edges reconstruct during and after the fracturing process, which can be very complicated in oxidative or hydrogen-rich environments.…”

Strain-activated edge reconstruction of graphene nanoribbons

“…Therefore, our experiment confirms that the zigzag edge is more stable than the armchair edge under electron-beam exposure, 27 though the opposite has been predicted theoretically by ab initio calculations. 31,32 The latter two papers also report that reconstruction from a hexagon-hexagon to a pentagon-heptagon configuration can happen spontaneously at room temperature. Sen et al 33 have shown that the reconstruction can be activated via external force.…”

“…3(a)]. Therefore, the assumption 31,32 that the reconstruction from the zigzag to FR GNR occurs spontaneously at room temperature would imply that the SR GNR bends to the reconstructed side and the FR GNR shrinks. However, our experiments contradict such a scenario.…”