The diffusion of O2 in crystalline C60 was studied by using a simplified model in which the C60 molecules were fixed at their equilibrium positions. It was found that the jump frequencies of O2 molecules between octahedral sites of the cubic structures as a function of the molecular energy follow a simple potential law, calculate the diffusion coefficient for different values of the lattice parameter, and estimate the effect of orientational disorder of the host lattice. The C-O interaction energy at short distances was estimated.

Oxygen Diffusion in Solid C60: a Molecular-Dynamics Calculation. Halac, E., Burgos, E., Bonadeo, H.: Physical Review B, 1995, 52[7], 4764-7