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Chemical control of vibronic coupling for magnetic materials (Computational)


Project Description

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 we have shown that localised vibrations are crucial for magnetic relaxation in a high-performance single-molecule magnet (Nature, 2017, 548, 439), and others subsequently showed that disrupting these vibrations improves performance (Science, 2018, 362, 1400): these exciting results suggest that chemical control of vibronic coupling is possible.

This studentship is part of the ERC-funded “ContraVib: Chemical Control of Vibronic Coupling for Magnetic Materials” project, that seeks to use high quality physical measurements and state-of-the-art computational techniques to develop guidelines for the chemical control of vibronic coupling. The successful candidate will join the multidisciplinary Chilton group at The University of Manchester in the UK, and tackle the elementary questions of: how can molecular vibronic coupling be controlled and how can it be exploited?

This studentship is for the computational aspect. The project will start by looking at vibronic coupling in high-performance single-molecule magnets and molecular qubits, and move on to designing prototype molecules with improved performance. The successful candidate will: (i) learn density-functional theory (DFT) methods and how to determine the molecular structures and vibrational modes of metal complexes, (ii) learn complete active space self-consistent field spin-orbit (CASSCF-SO) methods and calculate vibronic coupling of the vibrational modes, (iii) analyse the effect of classes of vibrational modes on the magnetic and electronic properties, and (iv) design new molecules with tailored vibronic coupling.

Academic background of candidates:
Candidates should have, or be expect to obtain, a first class or upper-second class Masters-equivalent degree, specialising in Chemistry. Experience of computational chemistry, especially in wavefunction-based methods, would be advantageous, although training will be provided. You should be capable of working under your own initiative and working within a small research team, so excellent communication and organisational skills are also required. Please submit a cover letter and CV with your application. The cover letter should describe your research interests and motivation for the proposed project in a short paragraph.

Contact for further Information:
Dr Nicholas Chilton,
http://www.nfchilton.com
@nfchilton

Funding Notes

This is a 3.5 year ERC funded studentship covering tuition fees and stipend (£15,009 in 2019-20)

Open to UK/EU applicants only due to funding restrictions.

We expect the programme to start in September 2020

References

• C. A. P. Goodwin, F. Ortu, D. Reta, N. F. Chilton and D. P. Mills, Nature, 2017, 548, 439–442.
• Y.-S. Ding, K.-X. Yu, D. Reta, F. Ortu, R. E. P. Winpenny, Y.-Z. Zheng and N. F. Chilton, Nature Commun., 2018, 9, 3134.
• F. Ortu, D. Reta, Y.-S. Ding, C. A. P. Goodwin, M. P. Gregson, E. J. L. McInnes, R. E. P. Winpenny, Y.-Z. Zheng, S. T. Liddle, D. P. Mills and N. F. Chilton, Dalton Trans., 2019, 48, 8541–8545.

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