Coarse-grained interaction potentials for polyaromatic hydrocarbons

von Lilienfeld, O. A. and Andrienko, Denis. (2006) Coarse-grained interaction potentials for polyaromatic hydrocarbons. Journal of Chemical Physics, 124 (5). 054307.

PDF - Published Version

Official URL: http://edoc.unibas.ch/43371/

Downloads: Statistics Overview


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.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Lilienfeld)
UniBasel Contributors:von Lilienfeld, Anatole
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:AIP Publishing
Note:Publication type according to Uni Basel Research Database: Journal article
Identification Number:
edoc DOI:
Last Modified:24 Apr 2017 09:38
Deposited On:20 Jun 2016 11:13

Repository Staff Only: item control page