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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.