Calculation of thermodynamic properties for the high-temperature phase of C70 fullerene

An approach of calculating thermodynamic properties of the high-temperature modification of C60 is extended to C70. For the intermolecular forces we use the potential proposed by Verheijen et al. which has been derived by summing Girifalco potentials over the 25 pairs of interacting atomic shells in each pair of molecules. We have calculated the normal isobar of the fee phase which is dominant at high temperatures and its spinodal point. Taking into account available information about the vibrational spectrum of the C70 molecule, thermodynamic properties have been calculated, including components of the elastic tensor. © 1997 Elsevier Science B.V.