Photo-excitation of a light-harvesting supra-molecular triad: a Time-Dependent DFT study

Details Photo-excitation of a light-harvesting supra-molecular triad: a Time-Dependent DFT study Photo-excitation of a light-harvesting supra-molecular triad: a Time-Dependent DFT study

2009-01-20

arxiv.org/abs/0901.3052v2

Physics

Condensed Matter

Materials Science

Accepted for publication on JPC, March 09th 2009

Scientific paper

We present the first time-dependent density-functional theory (TDDFT) calculation on a light harvesting triad carotenoid-diaryl-porphyrin-C60. Besides the numerical challenge that the ab initio study of the electronic structure of such a large system presents, we show that TDDFT is able to provide an accurate description of the excited state properties of the system. In particular we calculate the photo-absorption spectrum of the supra-molecular assembly, and we provide an interpretation of the photo-excitation mechanism in terms of the properties of the component moieties. The spectrum is in good agreement with experimental data, and provides useful insight on the photo-induced charge transfer mechanism which characterizes the system.

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