SEARCH

SEARCH BY CITATION

Keywords:

  • atomic chains;
  • electronic structure;
  • iodine;
  • nanotechnology;
  • nanotubes;
  • tight binding

Abstract

The electronic band structure of helical iodine chains was calculated within the empirical tight binding approach. The screw symmetry of the system was used to reduce the size of the problem to a single atom with four atomic orbitals. The overlap parameters were fitted to reproduce the DFT results for a linear iodine chain. The obtained results for helical chains have shown the energy band splitting due to the overlap between p orbitals introduced by the structure twisting. The splitting magnitude depends on the pitch of the helix.