Regensburg 2019 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 42: Poster Tuesday: Organic Molecules on Inorganic Surfaces

O 42.5: Poster

Dienstag, 2. April 2019, 18:00–20:00, Poster D

Revealing spectroscopic signatures of molecule-metal inter-action: A computational core-level spectroscopy study — •Samuel J. Hall and Reinhard J. Maurer — Department of Chemistry, University of Warwick, Coventry, United Kingdom

Core-level spectroscopy, both x-ray absorption (XAS) and photoemission (XPS), represents an immensely important tool for the characterisation of complex hybrid organic-inorganic interfaces. The information on these interactions is often hidden in a convolution of spectroscopic signatures that is affected by initial state effects (e.g. chemical bonding) and final state effects (e.g. molecule-metal charge-transfer and hybridisation) alike. First-principles simulation of core-level spectra enables us to disentangle these effects and offers a systematic assessment of varying molecule-metal interaction strength and its spectral manifestation. On the examples of small conjugated organic molecules and aromatic carbon nanostructures at single-crystal metal surfaces such as Cu(111), Ag(111), and Pt(111), we investigate the signatures of molecule-metal bonding by simulating near-edge X-ray absorption fine-structure (NEXAFS) and XPS spectra. Calculations were carried out using dispersion-inclusive Density Functional Theory calculations using the transition potential method. [1,2] Using orbital-projection techniques, we are able to provide a full spectral decomposition in terms of initial and final states. In combination with a charge and structure analysis, we arrive at a detailed picture of how molecular composition and metal reactivity affect core-level spectra. [1] JCP 146, 214701 (2017), [2] PRB 58, 8097 (1998)