Intermolecular potential calculations for polynuclear aromatic hydrocarbon clusters.

Calculations of intermolecular potentials are presented for homo-molecular and hetero-molecular clusters of 24 peri-condensed PAH spanning monomer masses ranging from 78 to 1830 Da. Binding energies of homo-molecular dimers rise rapidly with molecular size and asymptotically approach the experimentally established exfoliation energy for graphite of 5.0 kJ mol(-1) (carbon atom)(-1).