Thermoactivated transport of molecules H2 in narrow single-wall carbon nanotubes
Institute of Physics, Academy of Sciences, 660036 Krasnoyarsk, Russia
Corresponding author: a email@example.com
Revised: 11 February 2009
Published online: 5 May 2009
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.
PACS: 61.46.-w – Structure of nanoscale materials / 66.30.Pa – Diffusion in nanoscale solids / 63.20.dk – First-principles theory
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2009