Publication Details (including relevant citation information):
Citation: Journal of Physical Chemistry A 2008, 112, 6249-6256
Co-Author: J. Houston Miller
Institution: Department of Chemistry, The George Washington University, Washington, District of Columbia 20052
Calculations of intermolecular potentials are presented for ****-molecular and hetero-molecular clusters of 24 peri-condensed PAH spanning monomer masses ranging from 78 to 1830 Da. Binding energies of ****-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. Binding energies of hetero-molecular dimers correlate well with the reduced mass of the pair. From calculations of ****-molecular stacks, binding energies ere observed to increase with each added molecule and rise asymptotically, approaching a limit which scales linearly with monomer molecular mass. These results are reviewed in the context of molecular growth in flames and in the context of astrophysical observations.