Descripción del proyecto
Combinación de paquetes de luz y vibración para crear nuevos materiales y procesos
A escalas muy pequeñas se producen hechos asombrosos. Un fotón es un paquete de luz discreto con una cantidad de energía cuantizada que representa la energía que se puede absorber o emitir cuando el electrón cambia de nivel de energía. Un vibrón es un cuanto de vibración intramolecular. La mezcla de ambos —es decir, la combinación de estados electrónicos y vibraciones moleculares (acoplamiento vibrónico)— podría ser un factor esencial en muchos procesos importantes a nivel biológico e industrial. Sin embargo, sigue siendo todo un misterio. ContraVib está identificando las reglas generales de control sobre el acoplamiento vibrónico y las está aplicando en un entorno computacional. Los ensayos de hipótesis y el desarrollo de nuevas estrategias de control vibrónico podrían llevar a una mejora en catalizadores y material óptico.
Objetivo
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.
Ámbito científico
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Régimen de financiación
ERC-STG - Starting GrantInstitución de acogida
M13 9PL Manchester
Reino Unido