Ab initio intermolecular potential of solid C60 in the low-temperature phase

We present ab initio calculations for the intermolecular potential of C-60 in the low-temperature Pa (3) over bar structure as function of both the rotation angle and the lattice constant. These investigations are based on density-functional total-energy studies in the framework of the local-density approximation (LDA). The zero pressure ground-state phase, selected Raman frequencies, and the equation of state are determined in agreement with experimental data. These results show that despite their well-known deficiencies, LDA calculations are able to properly describe the angular and distance dependence of the intermolecular potential for C-60 thus emphasizing the importance of short-range chemical bonding in the Pa (3) over bar phase.