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By combining ab initio all-electron localized orbital and pseudopotentialplane-wave approaches we report on calculations of the electron affinity (EA)and the ionization potential (IP) of (5, 5) and (7, 0) single-wall carbonnanotubes. The role played by finite-size effects and nanotube termination hasbeen analysed by comparing several hydrogen-passivated and not passivatednanotube segments. The dependence of the EA and IP on both the quantumconfinement effect, due to the nanotube finite length, and the chargeaccumulation on the edges, is studied in detail. Also, the EA and IP arecompared to the energies of the lowest unoccupied and highest occupied states,respectively, upon increasing the nanotube length. We report a slow convergencewith respect to the number of atoms. The effect of nanotube packing in arrayson the electronic properties is eventually elucidated as a function of theintertube distance.

Ab initio calculations of electron affinity and ionization potential of carbon nanotubes