Structure, Stability, Edge States, and Aromaticity of Graphene Ribbons

Structure, stability, edge states, and aromaticity of graphene ribbons.

We determine the stability, the geometry, the electronic, and magnetic structure of hydrogen-terminated graphene-nanoribbon edges as a function of the hydrogen content of the environment by means of density functional theory. Antiferromagnetic zigzag ribbons are stable only at extremely low ultravacuum pressures. Under more standard conditions, the most stable structures are the mono- and dihyd...

Stability of edge states and edge magnetism in graphene nanoribbons

Jens Kunstmann,1,* Cem Özdoğan,2 Alexander Quandt,3,4 and Holger Fehske3 1Institute for Materials Science, TU Dresden, Hallwachstr. 3, D-01069 Dresden, Germany 2Department of Materials Science and Engineering, Çankaya University, Balgat, TR-06530 Ankara, Turkey 3Institut für Physik der Universität Greifswald, Felix–Hausdorff-Str. 6, D-17489 Greifswald, Germany 4School of Physics and DST/NRF Cen...

Electronic structure and aromaticity of large-scale hexagonal graphene nanoflakes.

With the help of the recently developed SIESTA-pole (Spanish Initiative for Electronic Simulations with Thousands of Atoms) - PEXSI (pole expansion and selected inversion) method [L. Lin, A. García, G. Huhs, and C. Yang, J. Phys.: Condens. Matter 26, 305503 (2014)], we perform Kohn-Sham density functional theory calculations to study the stability and electronic structure of hydrogen passivated...

Localised States of Fabry-Perot Type in Graphene Nano-Ribbons

Electron states near graphene edge

The band structure of graphene near the Fermi surface is often well described by the effective mass approximation. In this approach electron wave function obeys the Diractype equation. To describe a number of effects it is necessary to supplement the equation with boundary conditions. Using the Hermiticity and the time reversal symmetry we derive the phenomenological boundary conditions for a m...