First-principles study of Au-decorated carbon nanotubes

  title={First-principles study of Au-decorated carbon nanotubes},
  author={Weiwei Ju and Tongwei Li and Qingxiao Zhou and Haisheng Li and Xiaohong Li},
Abstract The electronic structures and spin-orbit (SO) coupling of carbon nanotubes with adsorbed Au atoms are investigated based on density functional theory. Three kinds of zigzag single-walled CNT (8,0), (10,0) and (12,0) are selected. The Au atoms prefer to adsorb on the top of C atoms. The adsorption of Au atoms can introduce impurity states in the band gap, modifying the electronic properties of systems. Furthermore, the influence of SO coupling on these impurity states is also explored… CONTINUE READING