Berlin 2015 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 41: Inorganic/Organic Interfaces
O 41.21: Poster
Dienstag, 17. März 2015, 18:15–21:00, Poster B
Modelling X-ray Photoemission Spectra using Density Functional Theory — •Thomas Christoph Taucher1, David Alexander Egger1,2, Michael Zharnikov3, and Egbert Zojer1 — 1Institute of Solid State Physics, Graz University of Technology, NAWI Graz, Austria. — 2Department of Materials and Interfaces, Weizmann Institute of Science, Israel. — 3Applied Physical Chemistry, Heidelberg University, Germany.
In this contribution, we investigate the applicability of slab-type density functional theory-based band structure calculations to quantitatively model X-ray photoemission (XPS) core-level shifts at metal-organic interfaces. Applying the GADGET [1] tool in conjunction with the Vienna Ab Initio Simulation Package (VASP) [2], we compare the performance of the initial state approach (neglecting screening effects) and the final state approach (with screening). Furthermore, the contribution of chemically induced shifts versus electrostatic effects to the overall position of a photoemission line is investigated. The simulations are done mainly for partially fluorinated alkylthiolates on a Au(111) surface for which high-resolution XPS experiments [3] reveal five distinct features in the energy range of the C 1s core levels. Overall, very good agreement with the available experimental data is obtained supporting the original assignment of the observed peaks.
[1] T. Bučko, J. Hafner, and J. Ángyán, J. Chem. Phys., 2005, 122, 124508/1-10. [2] G. Kresse and J. Hafner. Phys. Rev. B, 1993, 47:558. [3] Hao Lu et al., J. Phys. Chem. C, 2013, 117, 18967-18979.