Objectif First principles Density-Functional Theory (DFT) methods have been widely applied for computing electronic and optical properties of different systems. Recently theoretical modeling of metal-organic interfaces received a much attention due to their importance in different nanoscience fields. However, common (i.e. local and semi-local) approximations to the exchange-correlation (XC) functional of DFT show several shortcomings in describing metal-organic energy-levels alignment and thus charge-transfer. Aim of the DEDOM (DEvelopment of Density functional theory methods for Organic Metal interaction) project is to elaborate new theoretical methods beyond the current state-of-the-art for the description of the electronic and optical properties of organic molecules linked or deposited on metal surfaces or metal nanoparticles. This task includes: i) the development of new and efficient XC functionals, based on optimized effective potential (OEP) and including exact-exchange and correlation from many-body theory, to obtain an accurate description of charge-transfer between organic molecules and metal surfaces; ii) the investigation of optical properties, including light-emission, of organic molecules on metal surfaces using Time-Dependent DFT; iii) the description of metals using Green’s functions and multi-scale approaches to investigate metal-induced modification of the optical properties of organic molecules, including fluorescence quenching or enhancement due to the coupling of electronic excitations to plasmons. The DEDOM project is theoretically and technically extremely challenging due to the use of unconventional orbital-dependent XC-functionals and it requires a strong interdisciplinary effort, joining solid-state physics, theoretical chemistry, electromagnetic engineering and implementation of advanced computational techniques. If successful, it will represent a major progress in the theoretical description of organic-metal interfaces. Champ scientifique natural sciencesphysical sciencescondensed matter physicssolid-state physicsengineering and technologynanotechnologynano-materials Mots‑clés Charge-Transfer Density Functional Theory Metal nanoparticles Optical properties Optimized Effective Potential Programme(s) FP7-IDEAS-ERC - Specific programme: "Ideas" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013) Thème(s) ERC-SG-PE4 - ERC Starting Grant - Physical and Analytical Chemical sciences Appel à propositions ERC-2007-StG Voir d’autres projets de cet appel Régime de financement ERC-SG - ERC Starting Grant Institution d’accueil CONSIGLIO NAZIONALE DELLE RICERCHE Contribution de l’UE € 1 250 000,00 Adresse PIAZZALE ALDO MORO 7 00185 Roma Italie Voir sur la carte Région Centro (IT) Lazio Roma Type d’activité Research Organisations Contact administratif Paola Corezzola (Ms.) Chercheur principal Fabio Della Sala (Dr.) Liens Contacter l’organisation Opens in new window Site web Opens in new window Coût total Aucune donnée Bénéficiaires (1) Trier par ordre alphabétique Trier par contribution de l’UE Tout développer Tout réduire CONSIGLIO NAZIONALE DELLE RICERCHE Italie Contribution de l’UE € 1 250 000,00 Adresse PIAZZALE ALDO MORO 7 00185 Roma Voir sur la carte Région Centro (IT) Lazio Roma Type d’activité Research Organisations Contact administratif Paola Corezzola (Ms.) Chercheur principal Fabio Della Sala (Dr.) Liens Contacter l’organisation Opens in new window Site web Opens in new window Coût total Aucune donnée