Electronic structure trends of Möbius graphene nanoribbons from minimal-cell simulations AITranslate

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DOI：https://doi.org/10.1016/j.commatsci.2013.08.017

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Highlights • Novel approach to investigate the effects of Mšbius topology systematically. • Without geometric distortions the effect of topology is unexpectedly short-ranged. • The effects of Mšbius topology can be explained using Clar’s sextets. • k-Point convergence justifies ignoring the overall simulation topology. Investigating topological effects in materials requires often the modeling of material systems as a whole. Such modeling restricts system sizes, and makes it hard to extract systematic trends. Here, we investigate the effect of Möbius topology in the electronic structures of armchair graphene nanoribbons. Using density-functional tight-binding method and minimum-cell simulations through revised periodic boundary conditions, we extract electronic trends merely by changing cells’ symmetry operations and respective quantum number samplings. It turns out that for a minimum cell calculation, once geometric and magnetic contributions are ignored, the effect of the global topology is unexpectedly short-ranged.