Effect of Ion Intercalation on Bulk Fullerene Structure

Bulk Buckminsterfullerene is an attractive material for prospective battery cathodes, shown experimentally to stably take up almost as much lithium per carbon as bulk graphene, albeit with a lower volumetric density. The response of intercalation of lithium or other ions relevant to high-energy batteries into bulk Buckminsterfullerene is well characterized experimentally, but is not well-understood from first-principles calculations. In this work, we examine the change in structure of bulk Buckminsterfullerene as it is introduced to increasing amounts of intercalant through Density Functional Theory simulations. Further, we evaluate and quantify the effect of orientational disorder within bulk Buckminsterfullerene as it undergoes ion intercalation.