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

M. Vanin, J. Gath, K. S. Thygesen, K. W. Jacobsen

Published 2010-09-07, updated 2010-10-26Version 2

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.