STRUCTURE AND DYNAMICS OF SOLID C60

Results of ab initio molecular-dynamics simulations of the properties of solid C60 are reported. The soccer-ball structure of molecular C60 is well preserved in the solid. The T = O structure consists of alternating single and double bonds, but this distinction becomes blurred at relatively low temperatures. The intermolecular interactions are so weak that the individual C60 can rotate at relatively low temperatures. At high temperatures vibrations cause large distortions, but the cage structure is still preserved. The present results are in excellent agreement with photoemission and NMR data.