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

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 SWNT’s. 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.