Abstract
AbstractWe study the electronic properties of hydrogenated carbon nanotubes under an electric field based on the density functional theory with effective screening medium method. We find that, screening against the external electric field strongly depends on local atomic arrangement due to the inhomogeneous charge distribution arising from the bond alternation induced by the H‐terminated C atoms at the edge region. Besides the screening arising from the bond alternation, unusual electric field screening occurs at the vicinity of the edge C atomic site in zigzag nanotubes.We also find that the energy gap between the highest occupied and the lowest unoccupied states of armchair and zigzag nanotubes oscillates in triple and double periodicity, respectively, in their units with respect to the length. The electric field induces the charge redistribution in which the charge accumulation and depletion only occur around the H‐terminated C atoms situated near the ends of the nanotubes. (© 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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