Analysis of thermodynamic properties of fullerite C60

Abstract

The thermal expansion coefficients of pure fullerite are determined on the basis of powder x-ray studies in the temperature range 30–293 K. The obtained results are in good agreement with dilatometric and neutron-scattering data. The data on thermal expansion are used to analyze the heat capacity at constant volume CV. The intramolecular component of CV is analyzed consistently and accurately taking into account the complete set of temperature-dependent intramolecular eigenfrequencies. The rotational component of heat capacity is obtained by subtracting the intramolecular and phonon contributions from the total CV. The phonon component is evaluated on the basis of the Debye model using the Debye temperature (ΘD(0)=55.4 K) calculated from the known sound velocities. The general and partial Grüneisen parameters are calculated as functions of temperature. The results obtained for the high-temperature phase indicate that rotations of C60 molecules are strongly hindered and intercorrelated.