Abstract
TDDFT in real-space and real-time approach has been applied to study the optical property of poly(9,9'-dioctyl-fluorene) in the gas phase and in the solid state in order to clarify the effect of aggregation on the spectrum. We show that the spectrum of polymer chain is basically the same in linear and helical shape when it is in the gas phase, however, in solid state phase, the spectrum of aligned aggregate model is different from the spectrum sum of its constituent single chains, suggesting the existence of inter-chain interaction and its effect on the spectrum.
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Akino, N., Zempo, Y. Optical Properties of Polymers by TDDFT. MRS Advances 1, 1773–1777 (2016). https://doi.org/10.1557/adv.2015.58
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DOI: https://doi.org/10.1557/adv.2015.58