Description du projet
Paquets de lumière et couplage de vibration pour créer de nouveaux matériaux et procédés
Beaucoup de grandes choses se produisent à des échelles très petites. Un photon est un paquet de lumière discret dont l’énergie quantifiée représente celle qui peut être absorbée ou émise lorsqu’un électron change de niveau d’énergie. Un vibron est un quantum de vibration intramoléculaire. L’imbrication des deux, ou le couplage des états électroniques aux vibrations moléculaires (couplage vibronique), est considérée comme critique pour de nombreux processus importants, tant sur le plan biologique qu’industriel. Cependant, elle reste une sorte de boîte noire. ContraVib identifiera les règles générales de contrôle du couplage vibronique et les mettra en pratique dans un cadre de calcul. La mise à l’épreuve de certaines hypothèses et le développement de nouvelles stratégies de contrôle vibronique pourraient conduire à l’amélioration des catalyseurs et des matériaux optiques.
Objectif
The applicant has an outstanding track record and a growing international reputation as an independent early-career researcher. This StG proposal combines computational and experimental themes in an integrated project, and will open a new research field of vibronic control.
Coupling of molecular vibrations to electronic states (vibronic coupling) is a fundamental process that affects the outcome of chemical reactions and physical processes, but it is remarkable how little we know about it. For example, it is thought to be central in the photosynthetic process, it is implicated in catalysis, and it is crucial in the operation of single-molecule magnets and molecular qubits, but we currently have no means to control it. Recently I showed that four localised vibrations are responsible for magnetic relaxation in a high-performance single-molecule magnet (Nature, 2017, 548, 439); this exciting preliminary result demonstrates that chemical control of vibronic coupling is possible. I propose an integrated computational and experimental research programme to determine general rules for controlling this phenomenon, facilitating targeted improvements in functional molecular materials. This will be achieved by building a computational framework for calculation of vibronic coupling, accounting for anharmonicity, delocalised modes, environmental influences, and quantum effects, and supported by detailed benchmarking experiments measuring magnetisation dynamics, electronic structure and vibrational spectra of selected molecules.
A StG will provide funding to build a world-leading team to investigate chemical control of vibronic coupling. This will enable design criteria for high-performance magnetic memories and qubits within the time-frame of the project, and improved catalysts and optical materials in the near future, addressing priority areas in Horizon2020 and the Quantum Flagship, and provide a cohort of curious, high-calibre and inter-disciplinary scientists for the EU.
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ERC-STG - Starting GrantInstitution d’accueil
M13 9PL Manchester
Royaume-Uni