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

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dc.creatorSpallanzani, N.
dc.creatorRozzi, C. A.
dc.creatorVarsano, D.
dc.creatorBaruah, T.
dc.creatorPederson, M. R.
dc.creatorManghi, F.
dc.creatorRubio, A.
dc.date2009-01-20
dc.date2009-03-12
dc.date.accessioned2026-07-07T12:51:30Z
dc.date.available2026-07-07T12:51:30Z
dc.descriptionWe 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.
dc.descriptionAccepted for publication on JPC, March 09th 2009
dc.identifierhttps://arxiv.org/abs/0901.3052
dc.identifierhttp://arxiv.org/abs/0901.3052
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/223009
dc.subjectMaterials Science
dc.subjectOther Condensed Matter
dc.titlePhoto-excitation of a light-harvesting supra-molecular triad: a Time-Dependent DFT study
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