Berlin 2012 – scientific programme
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O: Fachverband Oberflächenphysik
O 35: Poster Session II (Polymeric biomolecular films; Nanostructures; Electronic structure; Spin-orbit interaction; Phase transitions; Surface chemical reactions; Heterogeneous catalysis; Particles and clusters; Surface magnetism; Electron and spin dynamics; Surface dynamics; Methods; Electronic structure theory; Functional molecules)
O 35.137: Poster
Tuesday, March 27, 2012, 18:15–21:45, Poster B
DFT-Calculations of NEXAFS spectra of small alkanes and alkanethiols — •Katharina Diller1, Klaus Hermann2, Florian Klappenberger1, and Johannes V. Barth1 — 1Physik Department, E20, Technische Universität München, James- Franck-Str. 1, 85748 Garching, Germany — 2Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany
We simulate near-edge x-ray absorption fine structure (NEXAFS) spectra of different small alkanes and alkanethiols in gas phase using the density functional theory (DFT) package StoBe. Since alkanethiols are widely used as building blocks for self-assembled monolayers (SAMs) their properties are of great interest. However, the interpretation of the experimental NEXAFS data, especially the peak assignment, can be challenging as vibrational features dominate the spectra of small alkane(thiol)s and are still present for larger molecules. In this work we examine the performance of StoBe using (i) the implemented transition potential method and (ii) ΔSCF calculations to determine the first transitions for the peak assignment and interpretation of NEXAFS spectra of saturated hydrocarbons. Additionally we address the problems arising when progressing from the analysis of small alkanes in gas phase to the examination of adsorbed long-chained alkanethiols.