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Phase diagram of fullerite from ab-initio inter-molecular potential

Authors: L. C. Ferreira, J. M. Pacheco, and J. P. Prates-Ramalho

Ref.: Journal of Chemical Physics 113, 738-743 (2000)

Abstract: Recently a new intermolecular potential for C-60 was derived from ab initio calculations. Using this new interaction potential we numerically study the phase diagram of fullerite. Several numerical techniques are used in order to ascertain the correctness of the results. We predict that C-60 can be found in the liquid state for densities between 0.468 and 0.845 nm(-3) and temperatures between 1881 and 2012 K.