Descrizione del progetto
Pacchetti di luce e vibrazione si aggregano per creare nuovi materiali e processi
Sono molte le cose che si verificano su scale molto piccole. Un fotone è un pacchetto di luce discreto con un volume quantizzato di energia che può essere assorbita o emessa quando un elettrone muta il livello energetico. Un vibrone è un quanto di vibrazione intramolecolare. Si ritiene che una mescolanza tra i due, o un accoppiamento degli stati elettronici alle vibrazioni molecolari (accoppiamento vibronico), sia fondamentale per molti processi pertinenti a livello biologico e industriale. Tuttavia, esso rimane in qualche modo una scatola nera. ContraVib identifica le regole generali di controllo sull’accoppiamento vibronico e le attua in un quadro computazionale. La verifica delle ipotesi e lo sviluppo di nuove strategie di controllo vibronico potrebbero condurre a catalizzatori e materiali ottici migliori.
Obiettivo
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.
Campo scientifico
Parole chiave
Programma(i)
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Meccanismo di finanziamento
ERC-STG - Starting GrantIstituzione ospitante
M13 9PL Manchester
Regno Unito