Stabilizing the zigzag edge: Graphene nanoribbons with sterically constrained terminations

Cheng Ing Chia, Vincent Henry Crespi

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Abstract

The zigzag edge of a graphene nanoribbon is predicted to support a spin-polarized edge state. However, this edge state only survives under a pure sp2 termination, and it is difficult to produce thermodynamic conditions that favor a pure sp2 termination of a graphene edge, since the edge carbons generally prefer to bond to two hydrogen atoms in sp3 hybridization, rather than one hydrogen, as sp2. We describe how to use the steric effects of large, bulky ligands to modify the thermodynamics of edge termination and favor the sp2 edge during, e.g., chemical vapor deposition. Ab initio calculations demonstrate that these alternative terminations can support robust edge states across a broad range of thermodynamic conditions. This method of exploiting steric crowding effects along the one-dimensional edge of a two-dimensional system may be a general way to control edge reconstructions across a range of emerging single-layer systems.

Original languageEnglish (US)
Article number076802
JournalPhysical Review Letters
Volume109
Issue number7
DOIs
StatePublished - Aug 16 2012

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All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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