Complex edge effects in zigzag graphene nanoribbons due to hydrogen loading

Abstract

We have performed density functional calculations as well as employed a tight-binding theory, to study the effect of passivation of zigzag graphene nanoribbons (ZGNR) by Hydrogen. We show that each edge C atom bonded with 2 H atoms open up a gap and destroys magnetism for small widths of the nanoribbon. However, a re-entrant magnetism accompanied by a metallic electronic structure is observed from 8 rows and thicker nanoribbons. The electronic structure and magnetic state are quite complex for this type of termination, with sp${}^3$ bonded edge atoms being non-magnetic, whereas the nearest neighboring atoms are metallic and magnetic. We have also evaluated the phase stability of several thicknesses of ZGNR, and demonstrate that sp${}^3$ bonded edge atoms, with 2 H atoms at the edge, should be stable at temperatures and pressures which are reachable in a laboratory environment.

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References in corpus (8)

• The electronic properties of graphene
• Energy Gaps in Graphene Nanoribbons
• Half-Metallic Graphene Nanoribbons
• Control of graphene's properties by reversible hydrogenation
• Graphane: a two-dimensional hydrocarbon
• Self-passivating edge reconstructions of graphene
• Magnetic Correlations at Graphene Edges
• Structure, Stability, Edge States and Aromaticity of Graphene Ribbons

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