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Issue 10, 2015
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Site-dependence of van der Waals interaction explains exciton spectra of double-walled tubular J-aggregates

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Abstract

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.

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

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Publication details

The article was received on 18 Dec 2014, accepted on 15 Jan 2015 and first published on 15 Jan 2015


Article type: Paper
DOI: 10.1039/C4CP05945J
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Citation: Phys. Chem. Chem. Phys., 2015,17, 6741-6747
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    Site-dependence of van der Waals interaction explains exciton spectra of double-walled tubular J-aggregates

    J. Megow, M. I. S. Röhr, M. Schmidt am Busch, T. Renger, R. Mitrić, S. Kirstein, J. P. Rabe and V. May, Phys. Chem. Chem. Phys., 2015, 17, 6741
    DOI: 10.1039/C4CP05945J

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