DYNAMICS OF ENDOHEDRAL FULLERENE K+@C60 INSIDE SINGLE WALLED CARBON NANOTUBE: MD SIMULATION

Abstract

K+@C60 endohedral fullerenes inside armchair, zigzag and chiral nanotubes were simulated using the MD technique. The structure of the endohedral fullerene sample was estimated by calculating the radial distribution function. The angular and translational velocity autocorrelation functions and their Fourier transforms were also calculated. The frequency dependence of potassium ion vibrations in different nanotubes at room temperature was observed and discussed. A dependency between the angular motion of endo-fullerenes and the nanotube chirality was found.