Project description
Packets of light and vibration couple to create novel materials and processes
Lots of big things happen at very small scales. A photon is a discrete packet of light with a quantised amount of energy that represents the energy that can be absorbed or emitted when an electron changes energy level. A vibron is a quantum of intramolecular vibration. Intermingling of the two, or coupling of electronic states to molecular vibrations (vibronic coupling) is thought to be critical to many biologically and industrially relevant processes. However, it remains a black box of sorts. ContraVib is identifying general rules of control over vibronic coupling and implementing them in a computational framework. Testing of hypotheses and development of novel vibronic control strategies could lead to improved catalysts and optical materials.
Objective
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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Funding Scheme
ERC-STG - Starting GrantHost institution
M13 9PL Manchester
United Kingdom