SKM 2023 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 21: Materials for Storage and Conversion of Energy: Energy Conversion
MM 21.5: Vortrag
Dienstag, 28. März 2023, 15:15–15:30, SCH A 215
DFTB Description of the Ground and Excited States Properties of Thiolate Protected Gold Nanoclusters — •Carlos R. Lien-Medrano1, Arnaud Fihey2, and Thomas Frauenheim1 — 1University of Bremen, Bremen, Germany — 2University of Rennes, Rennes, France
Gold nanoclusters stand as promising building blocks for solar energy harvesting applications, luminescent materials and catalytic devices. At the frontier between molecular and metallic structures, their large number of electrons prevent the use of ab intio quantum mechanic method to rationalize and predict their structure-property relationships, especially when fully coated with organic ligands. Using a semi-empirical DFT-based scheme, namely Tight-Binding Density Functional (DFTB), we demonstrate that is possible to rapidly access the ground (geometry and electronic structure) and excited state (UV-Visible absorption) properties of these nano-objects without sacrificing the qualitative accuracy of its parent DFT, paving the way towards a quantum material design of gold-organic nano-devices.