First-principles study of hydrogenated carbon nanotubes: A promising route for bilayer graphene nanoribbons

Using combined density functional theory and nonequilibrium Green's function techniques, we demonstrate that hydrogenated armchair single-walled carbon nanotubes (H-CNTs) can exhibit electronic, magnetic, and transport properties remarkably similar to zigzag graphene nanoribbons (ZGNRs). Hydrogen atoms break the circumferential periodic boundary condition of CNTs, incising them into two ZGNRs structurally. The staggered stacking ensures these two ZGNRs to be almost decoupled electronically and retain the electronic properties of monolayer ZGNRs. Interestingly, H-CNTs show unique advantages and application prospects over ZGNRs for their bilayer structure and diverse magnetic couplings between spin-polarized edge states. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4737427]