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Coarse-grained interaction potentials for polyaromatic hydrocarbons

J. Chem. Phys. 124, 054307 (2006); doi:10.1063/1.2162543

Published 1 February 2006

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O. A. von Lilienfeld
Department of Chemistry, New York University, New York, New York 10003 and Institute for Pure and Applied Mathematics, University of California Los Angeles, 460 Portola Plaza, Los Angeles, California 90095-7121

Denis Andrienko
Institute for Pure and Applied Mathematics, University of California Los Angeles, 460 Portola Plaza, Los Angeles, California 90095-7121 and Max-Planck-Institut fur Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany
Using Kohn-Sham (KS) density-functional theory, we have studied the interaction between various polyaromatic hydrocarbon molecules. The systems range from monocyclic benzene up to hexabenzocoronene (hbc). For several conventional exchange-correlation functionals total potential-energy curves of interaction of the pi-pi 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 nonlocal, 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. ©2006 American Institute of Physics
History: Received 16 November 2005; accepted 7 December 2005; published 1 February 2006
Permalink: http://link.aip.org/link/?JCPSA6/124/054307/1
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EDITORIALLY RELATED

  1. Comment on "Coarse-grained interaction potentials for polyaromatic hydrocarbons" [J. Chem. Phys. 124, 054307 (2006)]
    Giorgio Cinacchi
    J. Chem. Phys. 125, 057101 (2006)

KEYWORDS and PACS

Keywords
PACS
  • 31.15.Ew
    Density-functional theory (atoms and molecules)
  • 31.50.-x
    Potential energy surfaces (atoms and molecules)
  • 61.30.-v
    Liquid crystals
  • YEAR: 2006

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0021-9606 (print)   1089-7690 (online)
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