Clar's Theory, STM Images, and Geometry of Graphene Nanoribbons

Abstract

We show that Clar's theory of the aromatic sextet is a simple and powerful tool to predict the stability, the π-electron distribution, the geometry, the electronic/magnetic structure of graphene nanoribbons with different hydrogen edge terminations. We use density functional theory to obtain the equilibrium atomic positions, simulated scanning tunneling microscopy (STM) images, edge energies, band gaps, and edge-induced strains of graphene ribbons that we analyze in terms of Clar formulas. Based on their Clar representation, we propose a classification scheme for graphene ribbons that groups configurations with similar bond length alternations, STM patterns, and Raman spectra. Our simulations show how STM images and Raman spectra can be used to identify the type of edge termination.

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Cited by in corpus (27)

• Experimentally Engineering the Edge Termination of Graphene Nanoribbons
• Electronic Structures of N-doped Graphene with Native Point Defects
• Structure and stability of graphene nanoribbons in oxygen, carbon dioxide, water, and ammonia
• Electronic and magnetic properties of zigzag graphene nanoribbons on the (111) surface of Cu, Ag and Au
• Ordered Semiconducting Nitrogen-Graphene Alloys
• A Chemical Route to Graphene for Electronics and Spintronics Device Applications
• Effect of Oxygen Adsorption on the Local Properties of Epitaxial Graphene on SiC (0001)
• Electronic Structure of Large-Scale Graphene Nanoflakes
• Engineered electronic states in atomically precise artificial lattices and graphene nanoribbons
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• A parameter-free statistical model for two-dimensional carbon nanostructures
• Quantum Electronic Transport Across "Bite" Defects in Graphene Nanoribbons
• Topology as a Design Variable for Multiproperty Engineering in Synthesized 4-5-6-8 Carbon Nanoribbons