A Titanium-decorated Fullerene Cluster- a Molecular DynamicsSimulation

摘要

A small titanium-decorated fullerene cluster (C_(60)[TiH_2]_6)_7 was studied by MD simulation over a wide range of energy, from the solid state to the vaporization of the nanosystem. The low energy, solid state structure of the cluster was obtained as a deformed pentagonal bipyramid. Several physical characteristics: the radial distribution function, the mean square displacement, the translational velocity autocorrelation function, translational diffusion coefficient, Lindemann index, etc., were calculated for a wide range of energy in the system.