First-principle study of iodine-doped single-walled carbon nanotubes

I. V. Vorobyev, D. V. Rybkovskiy, A. V. Osadchy, E. D. Obraztsova

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1 Citation (Scopus)


The electronic structure of iodine-doped single-walled carbon nanotubes (9, 0), (11, 0), (13, 0) has been simulated. All calculations have been based on a density functional theory with a planewave basis set and a pseudopotential method. Two linear and nine spiral molecules of iodine were considered. The criteria for stability of these complexes were a binding energy and a pressure in the cell. It has been found, that the linear configuration of iodine with an interatomic distance equal to 2.84 Å is the most probable for the thin (with diameter up to 11 Å) single-walled carbon nanotubes. Such structure is characterized by the lowest binding energy (0.64190 eV/atom) and cell pressure (2.57 kBar). The band structures of these molecules, both in free space and inside the nanotubes were calculated. It was found, that the semiconducting nanotubes change their conductivity type after iodine doping. Such effect is caused by a charge transfer from the tube to an iodine impurity serving as an efficient acceptor. It should be noted, that all obtained results are in a good agreement with experimental data.

Original languageEnglish
Pages (from-to)124-127
Number of pages4
JournalJournal of Nanoelectronics and Optoelectronics
Issue number1
Publication statusPublished - Jan 2013
Externally publishedYes


  • Density Functional Theory
  • Iodine Chains
  • Iodine-Doped Nanotubes


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