Structure, Stability, Edge States and Aromaticity of Graphene Ribbons

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dc.creatorWassmann, Tobias
dc.creatorSeitsonen, Ari P.
dc.creatorSaitta, A. Marco
dc.creatorLazzeri, Michele
dc.creatorMauri, Francesco
dc.date2008-08-17
dc.date.accessioned2026-07-07T09:58:37Z
dc.date.available2026-07-07T09:58:37Z
dc.descriptionWe 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)
dc.description4 pages, 3 figures, accepted for publication by Physical Review Letters
dc.identifierhttps://arxiv.org/abs/0808.2283
dc.identifierhttp://arxiv.org/abs/0808.2283
dc.identifierPhys. Rev. Lett 101, 096402 (2008)
dc.identifierdoi:10.1103/PhysRevLett.101.096402
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/167783
dc.subjectMaterials Science
dc.subjectMesoscale and Nanoscale Physics
dc.titleStructure, Stability, Edge States and Aromaticity of Graphene Ribbons
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