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O: Fachverband Oberflächenphysik

O 124: Development of Novel Methods II

O 124.7: Vortrag

Freitag, 20. März 2020, 12:00–12:15, WIL C107

Towards an efficient sarin detector: a combined theory-experiment approach — •Hazem Aldahhak¹, Paulina Powroźnik², Piotr Pander³, Fernando B. Dias³, Wolf Gero Schmidt¹, Uwe Gerstmann¹, and Maciej Krzywiecki² — ¹Lehrstuhl für Theoretische Materialphysik, Universität Paderborn, 33095 Paderborn, Germany — ²Institute of Physics, Center for Science and Education, Silesian University of Technology, Gliwice, Poland — ³Department of Physics, Durham University, South Road, Durham, DH1 3LE, United Kingdom

Detecting hazardous agents is vital for efficiently preventing their effects. A prominent example in this respect is sarin gas, one of the most toxic nerve agents. Therefore, sensing devices are required to are able to detect sarin rapidly and in extremely concentration.

Here, density-functional theory (DFT) is used to analyze the interaction of sarin with single metal-centered phthalocyanines (MPc) as well as MPc layer structures, and to identify a benign model system. The calculations show almost coincident behaviors of sarin and dimethyl methylophosphonate (DMMP) on different MPcs. Among NiPc, CuPc, CoPc and ZnPc we find the interaction of both sarin and DMMP to be strongest with ZnPc, both in terms of interaction energy and adsorption induced work function change. Zinc phthalocyanine is thus proposed as a promising sensor for sarin detection. Using X-ray photoelectron spectroscopy (XPS), the theoretically predicted charge transfer to ZnPc is confirmed for the model system DMMP and identified as a key component in the sensing mechanism.