Investigation des photocatalystes de Ruthénium à l'échelle Nano

Abstract : Density-functional theory (DFT) and time-dependent DFT (TD-DFT) were carried out for 5 rutheniumcomplexes and one hypothetical one. The goal was to understand the lack of luminescence or very shortexcited state lifetimes at room temperature in some of them. According to ligand-field theory (LFT), thecloser the energies of the metal-to-ligand charge transfer (MLCT ) and the metal-centred (MC) states,the easier it is to populate the MC state, leading to radiationless disactivation of the luminescent MLCT.DFT/TD-DFT calculations proved adequate in reproducing experimental geometries and absorption spectra.Verification of LFT explanation was done by use of partial density of states whose results agreedreasonably well with the usual hypothesis.
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Cleophas Wawire. Investigation des photocatalystes de Ruthénium à l'échelle Nano. Sciences agricoles. Université de Grenoble, 2012. Français. 〈NNT : 2012GRENV019〉. 〈tel-00768059〉

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