Binding energies and electronic structures of adsorbed titanium chains on carbon nanotubes

Abstract

We have studied the binding energies and electronic structures of metal (Ti, Al, Au) chains adsorbed on single-wall carbon nanotubes (SWNT) using first principles methods. Our calculations have shown that titanium is much more favored energetically over gold and aluminum to form a continuous chain on a variety of SWNTs. The interaction between titanium and carbon nanotube significantly modifies the electronic structures around Fermi energy for both zigzag and armchair tubes. The delocalized 3d electrons from the titanium chain generate additional states in the band gap regions of the semiconducting tubes, transforming them into metals.