Quantum Molecular Dynamics of Solid C60

Abstract

ABSTRACTWe report the first structure optimization and quantum molecular dynamics simulations for solid C60. The symmetry-unconstrained optimization results in nearly ideal buckminsterfullerene structure. This is due to the closed shell nature of C60 and the weakness of the intermolecular interactions in the solid. The lack of substantial intermolecular interactions allows for rotations at relatively low temperatures and these rotations are observed during simulations. Although the zero temperature structure consists of alternating single and double bonds, this distinction becomes blurred at moderate temperatures. However, computer generated movies show that the cage structure is preserved even at high temperatures, despite vibrational motion with substantial amplitude.