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. 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. © 2008 American Chemical Society.
CITATION STYLE
Herdman, J. D., & Miller, J. H. (2008). Intermolecular potential calculations for polynuclear aromatic hydrocarbon clusters. Journal of Physical Chemistry A, 112(28), 6249–6256. https://doi.org/10.1021/jp800483h
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