Eur. Phys. J. B 69, 363-368 (2009)
https://doi.org/10.1140/epjb/e2009-00152-1

Thermoactivated transport of molecules H₂ in narrow single-wall carbon nanotubes

Institute of Physics, Academy of Sciences, 660036 Krasnoyarsk, Russia

Corresponding author: ^a almas@tnp.krasn.ru

Received: 23 November 2008
Revised: 11 February 2009
Published online: 5 May 2009

Abstract

By use both of the plane wave DFT and the empirical exp-6 Lennard-Jones potential methods we calculate the inner potential in narrow single-wall carbon nanotubes (SWCNT) (6, 0), (7, 0) and (3, 3) which affects the hydrogen molecules. The inner potential forms a goffered potential surface and can be approximated as V(z,r,φ)≈V₀sin (2πz/a)+V(r). We show that in these SWCNTs transport of molecules is given mainly by thermoactivated hoppings between minima of the periodic potential along the tube axis. The rate hoppings is substantially depends on temperature because of thermal fluctuations of tube wall.