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<i>Ab initio</i>calculations of edge-functionalized armchair graphene nanoribbons: Structural, electronic, and vibrational effects
We present a theoretical study on narrow armchair graphene nanoribbons (AGNRs) with hydroxyl functionalized edges. Although this kind of passivation strongly affects the structure of the ribbon, a high degree of edge functionalization, i.e., a high ratio of edge atoms being hydroxylized, proves to be particularly stable. An important consequence …