SurfaceScience21 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 62: Poster Session V: Organic molecules on inorganic substrates: electronic, optical and other properties I

O 62.3: Poster

Mittwoch, 3. März 2021, 10:30–12:30, P

First-principles simulation of core-level spectroscopy to reveal the nature of chemical bonding at metal-organic interfaces — •Samuel J. Hall, Benedikt P. Klein, and Reinhard J. Maurer — Department of Chemistry, University of Warwick, Coventry, United Kingdom

X-ray photo-emission spectroscopy XPS and near-edge adsorption fine structure spectroscopy (NEXAFS) experiments are routinely used to characterise the chemical environment and the valence electronic structure of organic materials and metal-organic interfaces. In the past, certain spectral changes upon adsorption of molecules to surfaces have been connected to changes in chemical bonding and charge distribution, however complex overlapping spectra of multiple species often complicate such an interpretation. Through the use of Density Functional Theory (DFT) calculations, we study two molecular isomers, azulene and naphthalene, adsorbed on three different metal(111) surfaces. These six systems fall into three distinct regimes of molecule-metal chemical bonding. Our core-level spectroscopy simulations connect the changes seen in the spectra with different levels of chemical bonding and decompose these signatures into initial core state and final valence state contributions. We analyse the effect of charge transfer, electronic hybridisation and dispersion effects, all with the aim to provide new insights to experimental spectral analysis.