Ab initio calculations of electron affinity and ionization potential of carbon nanotubes (Articolo in rivista)

Type
Label
  • Ab initio calculations of electron affinity and ionization potential of carbon nanotubes (Articolo in rivista) (literal)
Anno
  • 2008-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1088/0957-4484/19/02/025711 (literal)
Alternative label
  • Buonocore, F; Trani, F; Ninno, D; Di Matteo, A; Cantele, G; Iadonisi, G (2008)
    Ab initio calculations of electron affinity and ionization potential of carbon nanotubes
    in Nanotechnology (Bristol. Print); IOP Publishing Ltd. (Institute of Physics Publishing Ltd), "Bristol ; London" (Regno Unito)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Buonocore, F; Trani, F; Ninno, D; Di Matteo, A; Cantele, G; Iadonisi, G (literal)
Pagina inizio
  • 025711-1 (literal)
Pagina fine
  • 025711-6 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://iopscience.iop.org/0957-4484/19/2/025711/ (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 19 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 6 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 2 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • \"[Buonocore, F.] STMicroelect, I-95121 Catania, Italy; [Trani, F.; Ninno, D.; Cantele, G.; Iadonisi, G.] Coherentia CNR INFM, I-80126 Naples, Italy; [Trani, F.; Ninno, D.; Cantele, G.; Iadonisi, G.] Univ Naples Federico 2, Dipartimento Sci Fisiche, I-80126 Naples, Italy; [Di Matteo, A.] STMicroelect, I-80055 Naples, Italy (literal)
Titolo
  • Ab initio calculations of electron affinity and ionization potential of carbon nanotubes (literal)
Abstract
  • By 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. (literal)
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