2018 - Sustainable Industrial Processing Summit & Exhibition
4-7 November 2018, Rio Othon Palace, Rio De Janeiro, Brazil
Seven Nobel Laureates have already confirmed their attendance: Prof. Dan Shechtman, Prof. Sir Fraser Stoddart, Prof. Andre Geim, Prof. Thomas Steitz, Prof. Ada Yonath, Prof. Kurt Wüthrich and Prof. Ferid Murad. More than 400 Abstracts Submitted from about 60 Countries.
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    Design of Lanthanide-based Phosphors Using Quantum Chemical Calculations
    Werner Urland1;
    1PRIVATE INSTITUTE OF THEORETICAL CHEMICAL PHYSICS, Muralto, Switzerland;
    PAPER: 52/AdvancedMaterials/Keynote (Oral)
    SCHEDULED: 11:20/Mon./Guaratiba (60/2nd)



    ABSTRACT:
    Phosphors doped by divalent or trivalent lanthanides are in the spotlight of scientific investigations due to its possible applications as domestic lighting, laser materials, or scintillator crystals. Quantum chemical calculations (semi-empirical and non-empirical) are used to design new phosphors by predicting their luminescence properties. The model using Density Functional Theory is based on an effective Hamiltonian that includes electrostatic, spin-orbit, and ligand field contributions. From these calculations the multiplet energy levels arising from the ground [Xe]4f<sup>n</sup> and excited [Xe]4f<sup>n-1</sup>5d<sup>1</sup> electron configurations of Ln<sup>2+</sup> and Ln<sup>3+</sup> in their chemical environment are obtained. The results are in good agreement with the experimental investigations, validating the usefulness of the theoretical modelling to understand and characterize the luminescence spectra of phosphors.

    References:
    [1] Amador García-Fuente, Fanica Cimpoesu, Harry Ramanantoanina, Benjamin Herden,Claude Daul, Markus Suta, Claudia Wickleder, Werner Urland (2015): A ligand field theory-based methodology for the characterization ofthe Eu2+ [Xe]4f65d1 excited states in solid state compounds, Chem. Phys. Lett., 120 (2015), 622. DOI: doi:10.1016/j.cplett.2015.01.031
    [2] Harry Ramanantoanina, Fanica Cimpoesu, Christian Göttel, Mohammed Sahnoun, Benjamin Herden, Markus Suta, Claudia Wickleder, Werner Urland, Claude Daul (2015): Prospecting Lighting Applications with Ligand Field Tools and Density Functional Theory: A First-Principles Account of the 4f7–4f65d1 Luminescence of CsMgBr3:Eu2+, Inorg. Chem., 54 (2015), 17, 8319. DOI: 10.1021/acs.inorgchem.5b00988