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Site-dependence of van der Waals interaction explains exciton spectra of double-walled tubular J-aggregates

  • The simulation of the optical properties of supramolecular aggregates requires the development of methods, which are able to treat a large number of coupled chromophores interacting with the environment. Since it is currently not possible to treat large systems by quantum chemistry, the Frenkel exciton model is a valuable alternative. In this work we show how the Frenkel exciton model can be extended in order to explain the excitonic spectra of a specific double-walled tubular dye aggregate explicitly taking into account dispersive energy shifts of ground and excited states due to van der Waals interaction with all surrounding molecules. The experimentally observed splitting is well explained by the site-dependent energy shift of molecules placed at the inner or outer side of the double-walled tube, respectively. Therefore we can conclude that inclusion of the site-dependent dispersive effect in the theoretical description of optical properties of nanoscaled dye aggregates is mandatory.

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Author:Jörg Megow, Merle I. S. Röhr, Marcel Busch, Thomas Renger, Roland Mitric, Stefan Kirstein, Jürgen P. Rabe, Volkhard May
ISSN:1463-9076 (print)
ISSN:1463-9084 (online)
Pubmed Id:http://www.ncbi.nlm.nih.gov/pubmed?term=25620460
Parent Title (English):Physical chemistry, chemical physics : a journal of European Chemical Societies
Publisher:Royal Society of Chemistry
Place of publication:Cambridge
Document Type:Article
Year of first Publication:2015
Year of Completion:2015
Release Date:2017/03/27
First Page:6741
Last Page:6747
Funder:Deutsche Forschungsgemeinschaft through Sfb 951 [ME 4215/2-1]; Austrian Science Fund (FWF) [P 24774-N27]
Organizational units:Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie
Peer Review:Referiert