Ab initio study of F-and Cl-functionalized single wall carbon nanotubes

Abstract

First-principles calculations were carried out to study the functionalization of single wall carbon nanotubes by the chemical absorption of F and Cl atoms. Our results confirmed that the band gap of semiconductor zigzag carbon nanotubes is reduced on addition of F or Cl atoms on the walls of the nanotubes. For metallic armchair nanotubes, the doubly degenerate states crossing the Fermi level were separated by the introduction of F or Cl atoms. An additional energy level emerged near the Fermi level, due to coupling between the carbon nanotube and the F or Cl atom. For zigzag nanotubes, charge transfers of 0.27e from the tube to the Cl atom and of 0.41e to the F atom took place, while for armchair nanotubes, the charge transfers from the nanotube to Cl and F are 0.25 and 0.42e, respectively. The Cl-C and F-C bond lengths were found to be 2.09 and 1.49, respectively. The systems show semiconducting behaviour when charged with one electron per halogen atom, but remain metallic under hole injection, regardless of the chirality of the carbon nanotubes. © 2006 IOP Publishing Ltd.