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

TitleAb initio calculations of electron affinity and ionization potential of carbon nanotubes
Publication TypeArticolo su Rivista peer-reviewed
Year of Publication2008
AuthorsBuonocore, F., Trani F., Ninno D., Di Matteo A., Cantele G., and Iadonisi G.
Keywordsab initio calculation, Ab initio calculations, article, atom, carbon nanotube, Carbon nanotubes, chemical bond, electron, Electron affinity, Electronic properties, Hydrogen, ionization, Ionization potential, microarray analysis, Nanotube length, particle size, Passivated nanotube segments, priority journal, quantum mechanics, single walled nanotube

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. © IOP Publishing Ltd.


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