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Quantum size effects in the atomistic structure of armchair nanoribbons

Dasgupta, A. ; Bera, S. ; Evers, Ferdinand ; van Setten, M. J.


Quantum 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 AGNR bands starting from the four graphene dispersion sheets. In analogy with the case of carbon nanotubes, a threefold ...


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