von Lilienfeld, O. A. and Andrienko, Denis. (2006) Coarse-grained interaction potentials for polyaromatic hydrocarbons. Journal of Chemical Physics, 124 (5). 054307.
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Official URL: http://edoc.unibas.ch/43371/
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Abstract
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 > Former Organization Units Chemistry > Physikalische Chemie (Lilienfeld) |
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UniBasel Contributors: | von Lilienfeld, Anatole |
Item Type: | Article, refereed |
Article Subtype: | Research Article |
Publisher: | AIP Publishing |
ISSN: | 0021-9606 |
e-ISSN: | 1089-7690 |
Note: | Publication type according to Uni Basel Research Database: Journal article |
Language: | English |
Identification Number: |
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edoc DOI: | |
Last Modified: | 24 Apr 2017 09:38 |
Deposited On: | 20 Jun 2016 11:13 |
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