First-principles simulation of the absorption bands of fluorenone in zeolite L

Xiuwen Zhou, Tomasz A. Wesolowski, Gloria Tabacchi, Ettore Fois, Gion Calzaferri, André Devaux
  • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry
  • DOI: 10.1039/c2cp42750h

UV-Vis spectra of dye-zeolite composites

What is it about?

Does spatial confinement affect optical properties? This is a key question in advanced electro-optical technologies, because devices are often based on well-ordered rows of dye molecules. We answer this question by modeling the electronic absorption spectra of a chromophore inside a porous host material.

Why is it important?

This study shows that the electronic absorption of the encapsulated dye depends on various factors: the orientation of the dye, the mobility of cations and water molecules, the instantaneous molecular geometry of the chromophore. Our strategy enables to estimate these effects and their relative importance.


Gloria Tabacchi
university of insubria

The adopted computational model proved to be a successful tool to simulate and to interpret the shape of the absorption bands of the fluorenone/zeolite L system. Also, our approach can be easily applied to other dye/zeolite composites. I think that this knowledge might help to understand how solar energy is absorbed and transferred in nanometric channels.

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The following have contributed to this page: Gloria Tabacchi