Quantum size effects in the atomistic structure of armchair nanoribbons

Cuantum size effects in armchair graphene nanoribbons (AGNRs) with hydrogen termination are investigated via density functional theory (DFT) in the Kohn-Sham formulation. "Selection rules" are formulated, which allow extraction (approximately) the electronic structure of the AG NR bands st...

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Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2012-03, Vol.85 (12), Article 125433
Main Authors: Dasgupta, A., Bera, S., Evers, F., van Setten, M. J.
Format: Article
Language:English
Subjects:
Asymptotic properties
Carbon
Chairs
Condensed matter
Electronics
Graphene
Nanostructure
Oscillations
Ribbons
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Summary:Cuantum size effects in armchair graphene nanoribbons (AGNRs) with hydrogen termination are investigated via density functional theory (DFT) in the Kohn-Sham formulation. "Selection rules" are formulated, which allow extraction (approximately) the electronic structure of the AG NR bands starting from the four graphene dispersion sheets. In analogy with the case of carbon nanotubes, a threefold periodicity of the excitation gap with the ribbon width (N; number of carbon atoms per carbon slice) is predicted, which is confirmed by ab initio results. While traditionally such a periodicity would be observed in electronic response experiments, the DFT analysis presented here shows that it can also be seen in the ribbon geometry: the length of a ribbon with L slices approaches the limiting value for a very large width, 1
ISSN:1098-0121
1550-235X
DOI:10.1103/PhysRevB.85.125433