Dynamical and structural properties of titanium-decorated fullerene: A computer simulation study

We have investigated a material made of C60Ti6H12 molecules using the classical molecular dynamic simulation. The system was studied in a wide range of temperatures, from solid to fluid. Several physical characteristics of endohedral fullerene were calculated for various temperatures: the mean square displacement, the translational and angular velocity autocorrelation function, the translational diffusion coefficient and the Lindemann index. We have observed a reduction in the rotational freedom of fullerene decorated with TiH2 functionality groups in comparison with the pure fullerene sample.