Combining electronic and nuclear structures of gas-phase species: theoretical and experimental approaches to understanding novel materials

The prospect of studying the time evolution of matter at an atomic level, on the same timescale as bonds are made and broken, is extremely tantalising. Such knowledge is vital in our desire to better understand complex molecular systems. The techniques required to perform these experiments exist in York through Martin Cockett’s spectroscopic studies and Derek Wann’s time-resolved electron diffraction. There will also be opportunities to get involved with collaborative projects in York and as far away as the Stanford Linear Accelerator Center (SLAC) in California.
This project will extend the use of the novel electron diffraction apparatus (right) and perform complementary studies using time-resolved spectroscopy and advanced computational methods. The electron diffraction experiments performed in York will have a time resolution of around 700 fs (limited by space-charge repulsion), and through collaborations at SLAC time resolution of better than 100 fs achieved by using the higher energy electrons). For both of these experiments we will be using ultrafast laser technology to produce short bunches of electrons, and utilising the same laser to photoinduce structural changes in a variety of molecular species that have industrial, medicinal, and astronomical relevance.
A specific focus of the research will be on studying both nuclear and electronic structures in parallel to yield mechanisms of light switchable materials. Using the range of methods available in the Cockett and Wann groups we will be able to determine accurate structures for both long- and short-lived species and to probe links between changes in electronic structure and the changes in geometry. One example of the type of phenomenon that will be studied is the cis-trans photoisomerisation of E-cinnamonitrile (above), a highly topical molecule because spectroscopic signatures corresponding to its presence on Titan have been recorded by NASA’s Cassini probe during a recent fly-by. The isomerisation of E-cinnamonitrile is thought to lead to heterocyclic species such as quinoline in the dense clouds on Titan.

Shortlisting will take place as soon as possible after the closing date and successful applicants will be notified promptly. Shortlisted applicants will be invited for an interview to take place at the University of York on either the 13 or 15 February 2018. Candidates will be asked to give a short presentation prior to their interview by an academic panel.

All research students follow our innovative Doctoral Training in Chemistry (iDTC): cohort-based training to support the development of scientific, transferable and employability skills. Training specific to the project will include learning about the experimental methods of electron diffraction and photoelectron spectroscopy and the various computational methods used in the Cockett and Wann groups.

The Department of Chemistry holds an Athena SWAN Gold Award and is committed to supporting equality and diversity for all staff and students. This PhD project is available to study full-time or part-time (50%).