Currently in the second year of my PhD student in MAS CDT, under the supervision of Dr Reinhard Maurer. My research focuses on computational spectroscopic characterisation of metal-supported sp² carbon nanostructures for functionalised thin-films and electrodes.

My project focuses on using dispersion corrected Density Functional Theory (DFT) to predict spectral features of different X-ray spectroscopic techniques such as X-ray photoelectric spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy. The principles of theses two techniques are similar and both give information regarding the electronic structure of the studied molecule with NEXAFS spectroscopy allowing for more in-depth analysis on properties such as bond lengths/angles and adsorption geometry. A schematic of the principles and example spectra of XPS and NEXAFS are shown in figure 1 below.

Figure 1: Principles and example spectra of XP and NEXAFS spectroscopy, showing the differences of either emission or excitation of the core electron. (K. Diller, J. Chem. Phys., 146, 21470 (2017))

Throughout my project, I aim to investigate and benchmark different methods to approach the core hole when calculating these types of spectra to determine the best method to obtain agreement with experimental data. Secondly, I aim to probe the spectral features of various molecules and varying metal surface and gain a comprehensive knowledge of how molecules interact on metal surfaces and how that translates to the spectra that are recorded.

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Sam Hall

MAS CDT

Top Floor Senate House

University of Warwick

Coventry

CV4 7AL

s dot hall dot 4 at warwick dot ac dot uk

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