Pressure and Temperature Diagram of C60 from Atomistic Simulations Supplementary Material

The Supplementary Material section contains additional information regarding pair distribution functions for the various interatomic potentials considered in this work including a detailed analysis of their various contributions in terms of rank 1-4 neighbors. The energy barriers rela-tive to the transition from Rhombohedral graphite to diamond is provided for the first time to our knowledge using the REBO, EDIP and ReaxFF potentials and compared to DFT calculations. Additional ReaxFF simulations in conditions reported for liquid C60 showing actual polymeriza-tion. Additional {A, P, T} contour plots are also provided for the REBO potential where A= densi-ty, bulk modulus and fraction of sp3 bonds.