Field of Expertise: Advanced Material Science

Modelling XPS Spectra of Partly Fluorinated Alkylthiolates
Thomas C. Taucher¹, David A. Egger¹·², and Egbert Zojer¹
15:00 - 17:00 Thursday 23 October 2014 Rechbauerstrasse 12, HSII

In this contribution, we investigate the applicability of slab-type density functional theory-based band structure calculations to quantitatively model XPS core-level shifts at metal-organic interfaces. The focus lies on partially fluorinated alkylthiolates on a Au(111) surface for which high-resolution XPS experiments[1] reveal five distinct features in the energy range of the C 1s core levels. Applying the Vienna Ab Initio Simulation Package (VASP), we compare the performance of the initial state approach (neglecting screening effects) and the final state approach (with full screening). Overall, very good agreement with the available experimental data is obtained supporting the original assignment of the observed peaks.

[1] Hao Lu et al., J. Phys. Chem. C, 2013, 117, 18967-18979