Structural, chemical and dynamical trends in graphene grain boundaries

Details Structural, chemical and dynamical trends in graphene grain boundaries Structural, chemical and dynamical trends in graphene grain boundaries

2010-04-08

arxiv.org/abs/1004.1332v1

Phys. Rev. B 81, 165447 (2010)

Physics

Condensed Matter

Materials Science

7 pages, 7 figures

Scientific paper

10.1103/PhysRevLett.105.106401

Grain boundaries are topological defects that often have a disordered character. Disorder implies that understanding general trends is more important than accurate investigations of individual grain boundaries. Here we present trends in the grain boundaries of graphene. We use density-functional tight-binding method to calculate trends in energy, atomic structure (polygon composition), chemical reactivity (dangling bond density), corrugation heights (inflection angles), and dynamical properties (vibrations), as a function of lattice orientation mismatch. The observed trends and their mutual interrelations are plausibly explained by structure, and supported by past experiments.

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