Structural, chemical and dynamical trends in graphene grain boundaries

Abstract

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.

7 pages, 7 figures

References in corpus (6)

• Energy Gaps in Graphene Nanoribbons
• The structure of suspended graphene sheets
• Ripple Texturing of Suspended Graphene Atomic Membranes
• Density-functional tight-binding for beginners
• Quantum Manifestations of Graphene Edge Stress and Edge Instability: A First-Principles Study
• Effects of Bending on Raman-active Vibration Modes of Carbon Nanotubes

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