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A comparison of adiabatic and vertical IPs for selected configurations (config.-(c) and config.-(h)) shows small structural changes in the uncapped tube, leading to a decrease of ca. 4% in the IP in the adiabatic case; however, for the capped tube no changes were observed in the structure and IP. In this work we assume that no structural changes occur during the emission process, thus considering vertical ionizations using the unrestricted spin polarization scheme for open shell species.
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Our calculations show that the IP is not dependent on the tube length, as compared to the HOMO-LUMO gap, adopted in the work of Kim C.; Kim B. Phys. Rev. B 2002, 65, 165418. In particular, calculations of two capped C(5,5) nanotubes with different tube lengths, namely, 40 and 50 carbon atoms in addition to the cap, showed an increase of about 5% in the IP with the tube length, while the HOMO-LUMO gap increased by 76%.
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