The effect of 3d-metal intercalation on the electronic structure of metallic and semiconducting nanotubes

Abstract

The electronic structure of 3d-metal-intercalated metallic (5,5) and semiconducting (10,0) nanotubes has been studied by quantum-chemical methods. The total and partial densities of states of nanotubes as a function of metal concentration and nature and the carbon-shell structure have been calculated by the linear augmented-cylindrical-wave method. Metalized nanowires based on armchair (5,5) and zigzag (10,0) nanotubes with one, two, three, and four metal atoms in the cross-section have been calculated. The introduction of the metal is accompanied by a sharp increase in the density of states at the Fermi level of the nanowire, which determines the concentration of free electrons involved in charge transfer in the nanotube. The 3d electrons of the metal and the carbon shell are nearly equally involved in electron transport in intercalated wires. Both the 3d electrons of a metal and the carbon shell should be nearly equally involved in electron transport in intercalated wires. The introduction of metals not only affects the conductive state of the carbon nanotube but also changes the entire pattern of its valence band, in particular, increases the valence band width of the nanotube by 5–10 eV owing to the low-energy shift of the 2s(C) states.