First-principles calculations of graphene nanoribbons in gaseous environments: Structural and electronic properties

Abstract

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, H${}_2$, O, O${}_2$, N${}_2$, CO, CO${}_2$, and H${}_2$O, respectively. In addition to the well known hydrogen passivated armchair and zig-zag edges, we find the zig-zag edge saturated by oxygen atoms to be particularly stable under atmospheric conditions. Saturation 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.

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• Edge Configurational Effect on Band Gaps in Graphene Nanoribbons
• Edge Saturation effects on the magnetism and band gaps in multilayer graphene ribbons and flakes
• Functionalization of edge reconstructed graphene nanoribbons by H and Fe: A density functional study
• Fundamental properties of Alkali-intercalated bilayer graphene nanoribbons
• Edge-functionalization of armchair graphene nanoribbons with pentagonal-hexagonal edge structures