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

• Published in: Russian journal of inorganic chemistry Vol. 59; no. 7; pp. 683 - 688
• Main Authors: D’yachkov, E. P., Khoroshavin, L. O., Bochkov, I. A., Kol’tsova, E. M., D’yachkov, P. N.
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 01-07-2014
• Subjects: Chemistry; Chemistry and Materials Science; Inorganic Chemistry; Metal Number; Semiconducting Nanotubes; Valence Band Width; Fermi Level; Carbon Shell
• ISSN: 0036-0236; 1531-8613
• DOI: 10.1134/S0036023614070043

The electronic structure of 3
d
-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 3
d
electrons of the metal and the carbon shell are nearly equally involved in electron transport in intercalated wires. Both the 3
d
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 2
s
(C) states.