Self-passivating edge reconstructions of graphene

Phys Rev Lett. 2008 Sep 12;101(11):115502. doi: 10.1103/PhysRevLett.101.115502. Epub 2008 Sep 10.

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 a molecular atmosphere.