CALCULATION OF THERMODYNAMIC PROPERTIES FOR THE HIGH-TEMPERATURE PHASE OF C-70 FULLERENE

An approach of calculating thermodynamic properties of the high-temper ature modification of C-60 is extended to C-70. For the intermolecular forces we use the potential proposed by Verheijen et al. which has be en derived by summing Girifalco potentials over the 25 pairs of intera cting 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 abou t the vibrational spectrum of the C-70 molecule, thermodynamic propert ies have been calculated, including components of the elastic tensor. (C) 1997 Elsevier Science B.V.