Coarse-grained interaction potentials for polyaromatic hydrocarbons

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dc.creatorvon Lilienfeld, O. Anatole
dc.creatorAndrienko, Denis
dc.date2005-12-09
dc.date.accessioned2026-07-07T09:49:09Z
dc.date.available2026-07-07T09:49:09Z
dc.descriptionUsing Kohn-Sham density functional theory (KS-DFT), we have studied the interaction between various polyaromatic hydrocarbon molecules. The systems range from mono-cyclic benzene up to hexabenzocoronene (hbc). For several conventional exchange-correlation functionals potential energy curves of interaction of the $π$-$π$ stacking hbc dimer are reported. It is found that all pure local density or generalized gradient approximated functionals yield qualitatively incorrect predictions regarding structure and interaction. Inclusion of a non-local, atom-centered correction to the KS-Hamiltonian enables quantitative predictions. The computed potential energy surfaces of interaction yield parameters for a coarse-grained potential, which can be employed to study discotic liquid-crystalline mesophases of derived polyaromatic macromolecules.
dc.identifierhttps://arxiv.org/abs/cond-mat/0512189
dc.identifierhttp://arxiv.org/abs/cond-mat/0512189
dc.identifierJ. Chem. Phys., 124, 054307, 2006
dc.identifierdoi:10.1063/1.2162543
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/164476
dc.subjectSoft Condensed Matter
dc.titleCoarse-grained interaction potentials for polyaromatic hydrocarbons
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