Dresden 2014 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 28: Focussed Session: Frontiers of Electronic Structure Theory - Non-Equilibrium Phenomena at the Nano-Scale II (organized by O)

TT 28.9: Talk

Monday, March 31, 2014, 18:15–18:30, TRE Ma

Adsorption at semiconductor surfaces - an energy analysis method — •Ralf Tonner and Marc Raupach — Fachbereich Chemie & Materials Sciences Centre, Philipps-Universität Marburg, Germany

The chemical bond is one of the most fundamental concepts in chemistry. Classifications such as covalent, ionic or metallic bonding are central in discussing trends in different compounds and predicting new reactivity. Several very helpful concepts and methods were developed to understand the chemical bond at surfaces.[1] The question about energetic contributions to surface chemical bonds on the other hand did not receive great attention although energy changes are the ultimate driving force in bond formation.

Starting from preliminary work by Philippsen and Baerends,[2] we implemented all terms of an Energy Decomposition Analysis (EDA) to obtain quantitative data about energetic contributions to chemical bonding in periodic systems. This periodic EDA method was applied to questions of chemisorption of organic molecules at semiconductor surfaces where it can shed light on the nature of the surface-adsorbate bonds.

[1] a) A. Nilsson, L. G. M. Pettersson, J. Nørskov, Chemical Bonding at Surfaces and Interfaces, Elsevier, Amsterdam, 2007; b) A. Groß, Theoretical Surface Science, Springer, Berlin, Heidelberg, 2009. [2] P. H. T. Philipsen, E. J. Baerends J. Phys. Chem. B 2006, 110, 12470.