We determine the stability, the geometry, the electronic and magnetic structure of hydrogen-terminated graphene-nanoribbons edges as a function of the hydrogen content of the environment by means of density functional theory. Antiferromagnetic zigzag ribbons are stable only at extremely-low ultra-vacuum pressures. Under more standard conditions, the most stable structures are the mono- and di-hydrogenated armchair edges and a zigzag edge reconstruction with one di- and two mono-hydrogenated sites. At high hydrogen-concentration ``bulk'' graphene is not stable and spontaneously breaks to form ribbons, in analogy to the spontaneous breaking of graphene into small-width nanoribbons observed experimentally in solution. The stability and the existence of exotic edge electronic-states and/or magnetism is rationalized in terms of simple concepts from organic chemistry (Clar's rule)
@article{arxiv.0808.2283,
title = {Structure, Stability, Edge States and Aromaticity of Graphene Ribbons},
author = {Tobias Wassmann and Ari P. Seitsonen and A. Marco Saitta and Michele Lazzeri and Francesco Mauri},
journal= {arXiv preprint arXiv:0808.2283},
year = {2008}
}
Comments
4 pages, 3 figures, accepted for publication by Physical Review Letters