Ab Initio Calculations of Intermolecular Interaction Potentials of Corannulene Dimer

The intermolecular interaction potential of the corannulene dimer in a parallel (D5h) orientation was calculated by ab initio methods using basis sets up to 6-311G(2d) quality, with MP2 level electron correlation energy correction. The calculated potentials have their minima at a separation between the two five-membered rings of 3.2 A. An interaction energy of −13.39 kcal mol-1 was calculated at the MP2/6-311G(2d) level. The calculated electron correlation energy is −24.25 kcal mol-1, indicating that the dispersion interaction is the dominant term in the interaction of the corannulene dimer. The calculated potential in the repulsive region is less steep than those obtained from the Lennard-Jones type atom−atom potential parameters commonly used for the MD simulations of C60. It is suggested that the intermolecular interaction potential derived from the corranulene dimer will outperform atom−atom potentials for molecular dynamics studies of the bulk properties of fullerenes.