Self-passivating edge reconstructions of graphene

TL;DR

This study uses density functional theory to explore edge reconstructions in graphene, revealing spontaneous planar changes at zigzag edges that alter electronic properties and enhance resistance to hydrogen adsorption.

Contribution

It uncovers the spontaneous, room-temperature planar reconstruction of zigzag graphene edges and their self-passivation mechanism, a novel insight into graphene edge stability.

Findings

Zigzag edges are metastable and undergo spontaneous planar reconstruction.

Reconstruction modifies electronic structure and passivates edges against hydrogen adsorption.

Reconstruction occurs spontaneously at room temperature.

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.