2010/09/30 by M. Vanin, Marco Vanin, Jakob Gath +5
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Advancements in Battery Materials #Chemical physics #Chemistry #Computational chemistry #Electronic structure #Graphene #Graphene and Nanomaterials Applications #Graphene nanoribbons #Graphene research and applications #Materials science #Nanotechnology #cond-mat.mes-hall
paper · pdf · doi:10.1103/physrevb.82.195411
arxiv created 2010/10/26 · openalex publication_date 2010/11/05 · arxiv updated 2015/05/19 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density-functional theory. We calculate the edge formation free energy of five different edge configurations passivated by H, H2, O, O2, N2, CO, CO2, and H2O, respectively. In addition to the well known hydrogen passivated armchair and zigzag edges, we find the edges saturated by oxygen atoms to be particularly stable under atmospheric conditions. Saturation of the zigzag edge by oxygen leads to the formation of metallic states strictly localized on the oxygen atoms. Finally, the vibrational spectrum of the hydrogen- and oxygen-passivated ribbons are calculated and compared.