A Titanium-Decorated Fullerene Cluster – A Molecular Dynamics Simulation
A small titanium-decorated fullerene cluster (C60[TiH2]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.
Witold Łojkowski and John R. Blizzard
A. Piątek et al., "A Titanium-Decorated Fullerene Cluster – A Molecular Dynamics Simulation", Solid State Phenomena, Vol. 140, pp. 109-116, 2008