The properties of endohedral potassium ion fullerene cluster: MD simulation

Using classical molecular dynamics simulation we have studied the nanosystem composed of only as little as seven endohedral fullerene K+@C60 molecules. The interaction is taken to be the full site–site pairwise additive Lennard–Jones (LJ) potential plus Coulomb potential between potassium ions. Our atomically detailed MD simulations allow to analyze the dynamics of the motion of endohedral fullerene K+@C60 over the cluster volume, as well as the motion of potassium ion inside the fullerene “sphere”. Several physical characteristics of endohedral fullerene: the mean square displacement, the translational velocity autocorrelation function, translational diffusion coefficient, Lindemann index, etc. have been calculated for a wide range of energy of the system studied. The librational frequency of potassium ion inside fullerene has been calculated and its sensitivity to the change of the cluster’s energy has been observed.