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arXiv · 1108.3075

Electronic properties of the partially hydrogenated armchair carbon nanotubes

Željko Šljivančanin
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Abstract

By means of pseudopotential calculations based on density functional theory (DFT) we studied the effect of hydrogenation on electronic properties of armchair single-wall carbon nanotubes. The calculations demonstrate strong preference for formation of monoatomic H chains along the (5,5) nanotube axis with the H binding in an infinite H chain reaching the value of 2.58 eV per atom. Upon formation of chains of H adatoms, initially metallic (5,5) nanotubes change electronic structure to the semiconducting. The opening of the band gap of $\sim$0.6 eV is accompanied with antiferromagnetic coupling of ferromagnetically ordered magnetic moments on C atoms in vicinity of the H chain. These electronic properties are strikingly similar to those previously observed in narrow graphene nanoribbons with zigzag edges.

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Željko Šljivančanin. 2011-08-15. Electronic properties of the partially hydrogenated armchair carbon nanotubes. https://doi.org/10.1103/physrevb.84.085421

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