Description du projet DEENESFRITPL Des aimants moléculaires plus efficaces pour alimenter les appareils du futur Les dispositifs quantiques dépendent d’une nouvelle classe d’aimants à base de molécules. Mais contrairement aux aimants conventionnels, la structure mécanique quantique complexe de ces éléments reste mal comprise. Le projet ezEmbedMagnet, financé par l’UE, cherchera à mieux comprendre les systèmes de grandes molécules magnétiques et à utiliser les connaissances ainsi acquises pour créer de nouveaux aimants moléculaires. Pour ce faire, le projet s’appuiera sur la modélisation computationnelle dans le but de déterminer comment les interactions microscopiques (spin-orbite et Zeeman) contribuent aux propriétés magnétiques macroscopiques. Plus précisément, le projet étudiera l’optimisation d’un aimant monomoléculaire de cobalt(II) ainsi que des atomes de cobalt uniques sur des surfaces de MgO(001) et de Cu(111). Afficher les objectifs du projet Masquer les objectifs du projet Objectif A reliable ab initio description of molecular magnets is key to developing a new era of quantum devices that will be more efficient and easier to tune by structural modification of their building units. However, quantum mechanical treatment of such systems is challenging due to their multi-configurational wavefunctions, requiring a well balanced description of their constituent electronic configurations. Furthermore, these systems are often large magnetic molecules or atoms deposited on supports whose models include hundreds of atoms, hampering the application of accurate ab initio methods; yet small energy gaps (from tens to hundreds of wavenumbers) call for quantitative accuracy. The aim of this project is to design new molecular magnets, practical for real-world applications. To this end, I will employ a new and affordable computational strategy that combines accurate equation-of-motion coupled-cluster (EOM-CC) theory on the magnetic center with more approximate density functional theory (DFT) on the remainder, avoiding costly EOM-CC calculations on the full system. I will combine interdisciplinary approaches, EOM-CC-in-DFT for open-shell species and tools computing magnetic properties from ab initio calculations, to determine how microscopic interactions (spin-orbit and Zeeman) contribute to macroscopic magnetic properties and how these are optimized in two model systems: (i) a cobalt(II) single-molecule magnet and (ii) single cobalt atoms on the MgO(001) and Cu(111) surfaces. This project will enable, through collaboration between researchers with complementary expertise, a transfer of knowledge across multiple fields, such as solid-state physics, quantum chemistry, and molecular magnetism. Via research training including a secondment, I will explore new approaches; e.g. modelling metal surfaces, periodic wavefunction theories, and periodic embedding theories, which will be crucial to cultivating my place as an expert in this field. Champ scientifique natural scienceschemical sciencesinorganic chemistrytransition metalsnatural scienceschemical sciencesphysical chemistryquantum chemistrynatural sciencesphysical sciencescondensed matter physicssolid-state physics Mots‑clés Electronic structure Open-shell species Magnetic properties Quantum technologies Quantum embedding theories Equation-of-motion coupled-cluster theory Programme(s) HORIZON.1.2 - Marie Skłodowska-Curie Actions (MSCA) Main Programme Thème(s) HORIZON-MSCA-2021-PF-01-01 - MSCA Postdoctoral Fellowships 2021 Appel à propositions HORIZON-MSCA-2021-PF-01 Voir d’autres projets de cet appel Régime de financement HORIZON-TMA-MSCA-PF-EF - HORIZON TMA MSCA Postdoctoral Fellowships - European Fellowships Coordinateur KATHOLIEKE UNIVERSITEIT LEUVEN Contribution nette de l'UE € 175 920,00 Adresse OUDE MARKT 13 3000 Leuven Belgique Voir sur la carte Région Vlaams Gewest Prov. Vlaams-Brabant Arr. Leuven Type d’activité Higher or Secondary Education Establishments Liens Contacter l’organisation Opens in new window Site web Opens in new window Participation aux programmes de R&I de l'UE Opens in new window Réseau de collaboration HORIZON Opens in new window Coût total Aucune donnée Partenaires (1) Trier par ordre alphabétique Trier par contribution nette de l'UE Tout développer Tout réduire TECHNISCHE UNIVERSITAET WIEN Autriche Contribution nette de l'UE € 0,00 Adresse KARLSPLATZ 13 1040 Wien Voir sur la carte Région Ostösterreich Wien Wien Type d’activité Higher or Secondary Education Establishments Liens Contacter l’organisation Opens in new window Site web Opens in new window Participation aux programmes de R&I de l'UE Opens in new window Réseau de collaboration HORIZON Opens in new window Coût total Aucune donnée
