Events

Modelling Optical Properties at Interfaces of Materials - Dr Matt Watkins

Date: Wednesday 6 March 2019 15:00 - 16:00

Location: PP1 People's Palace, Mile End Campus, Queen Mary University of London

The next MRI seminar will be delivered by Dr Matt Watkins, Reader at the School of Mathematics and Physics, at The University of Lincoln.

The talk is entitled 'Modelling Optical Properties at Interfaces of Materials'

Characterising solvated surfaces is difficult. Optical and electronic processes are at the heart of many sensing and catalytic processes at these solid/liquid interfaces, but are hard to include in current ab initio simulations.
I will describe recent work:
• with scanning probe groups to identify the molecular structure of solvated surfaces [1].
• discuss our work to extending the models available in the CP2K simulation package to allow charge transport and optical processes to be included [2].
• provide examples of calculations ‘illuminating’ photo driven processes on surfaces [2,3].

[1] ‘Influence of ions on two-dimensional and three-dimensional atomic force microscopy at fluorite–water interfaces’ K Miyazawa, M Watkins, AL Shluger, T Fukuma, Nanotechnology 28 (24), 245701 (2017)
[2] ‘First principles calculations of optical properties for oxygen vacancies in binary metal oxides’, J Strand, SK Chulkov, MB Watkins, AL Shluger, J. Chem. Phys., 150 (4), 044702 (2019)
[3] ‘Micrometre-long covalent organic fibres by photoinitiated chain-growth radical polymerization on an alkali-halide surface’, F Para et at, Nature Chem, 10, 1112 (2018)