화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.112, No.28, 6249-6256, 2008
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 homomolecular 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 homo-molecular stacks, binding energies were 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.