New solid solvates of C60 and C70 fullerenes: The relationship between structures and lattice energies Original Research Article

The goal of this study was to establish the relationship between the X-ray and the thermodynamic data on fullerene’s solvated crystals. X-ray diffraction study of 12 solid solvates of C60 and C70 with different aromatic solvents have been performed. It has been demonstrated that the solid solvates under consideration were typical van-der-Waals complexes with the negative excess volumes, packing coefficients from 0.72 to 0.78, stable due to the formation of the fullerene to solvent bonds, reasonably described by six to 12 Lennard–Jones potentials. The atom–atom potential method has been used to describe both the crystal structures and the thermodynamics of the solid solvates. The minimization of the lattice energy with respect to the cell and rigid body parameters (T=0 K) has led to the crystal structures very close to the experimental ones. The minimum energies found have reasonably reproduced the calorimetric lattice energies of the solvates. The theory has also demonstrated its ability to account for the trends in thermodynamic stability of solid solvates, e.g., has predicted correctly the low stability of the hypothetical monoclinic solvate C60·2C6H14.