F Buonocore et al 2008 Nanotechnology 19 025711 doi:10.1088/0957-4484/19/02/025711
Ab initio calculations of electron affinity and ionization potential of carbon nanotubes
F Buonocore1, F Trani2, D Ninno2, A Di Matteo3, G Cantele2 and G Iadonisi2
Show affiliationsBy combining ab initio all-electron localized orbital and pseudopotential plane-wave approaches we report on calculations of the electron affinity (EA) and the ionization potential (IP) of (5, 5) and (7, 0) single-wall carbon nanotubes. The role played by finite-size effects and nanotube termination has been analysed by comparing several hydrogen-passivated and not passivated nanotube segments. The dependence of the EA and IP on both the quantum confinement effect, due to the nanotube finite length, and the charge accumulation on the edges, is studied in detail. Also, the EA and IP are compared to the energies of the lowest unoccupied and highest occupied states, respectively, upon increasing the nanotube length. We report a slow convergence with respect to the number of atoms. The effect of nanotube packing in arrays on the electronic properties is eventually elucidated as a function of the intertube distance.
- PACS
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73.30.+y Surface double layers, Schottky barriers, and work functions
- Subjects
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Condensed matter: electrical, magnetic and optical
- Dates
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Issue 2 (16 January 2008)
Received 2 October 2007, in final form 1 November 2007
Published 6 December 2007
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Ab initio calculations of electron affinity and ionization potential of carbon nanotubes
F Buonocore et al 2008 Nanotechnology 19 025711
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