Atomistic Simulation Study of the Pressure Induced Incorporation of Helium into C60

We present a mixed quantum/classical molecular dynamics study of the pressure driven incorporation of helium into C 60 . As a simulation system a C 60 molecule in a helium gas bath is chosen. From our path sampling molecular dynamics simulations, we clearly identify the preferred insertion mechanism. It involves the opening of 3 C−C bonds of a 6-ring, forming a “window” in the C 60 molecule, which facilitates the incorporation of a helium atom. From a manifold of trajectories, each describing a reaction event, the role of the nonreacting heat bath is elaborated. The approach appears widely applicable to the investigation of reactions in complex systems in general.