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Toward efficient toxic-gas detectors : exploring molecular interactions of sarin and dimethyl methylphosphonate with metal-centered phthalocyanine structures.

Aldahhak, Hazem and Powroźnik, Paulina and Pander, Piotr and Jakubik, Wiesław and Dias, Fernando B. and Schmidt, Wolf Gero and Gerstmann, Uwe and Krzywiecki, Maciej (2020) 'Toward efficient toxic-gas detectors : exploring molecular interactions of sarin and dimethyl methylphosphonate with metal-centered phthalocyanine structures.', Journal of physical chemistry C., 124 (11). pp. 6090-6102.

Abstract

The rapid and reliable detection of lethal agents such as sarin is of increasing importance. Here, density-functional theory (DFT) is used to compare the interaction of sarin with single-metal-centered phthalocyanine (MPc) and MPc layer structures to a benign model system, i.e., the adsorption of dimethyl methylphosphonate (DMMP). The calculations show that sarin and DMMP behave nearly identical to the various MPcs studied. Among NiPc, CuPc, CoPc, and zinc phthalocyanine (ZnPc), we find the interaction of both sarin and DMMP to be the strongest with ZnPc, both in terms of interaction energy and adsorption-induced work function changes. ZnPc is thus proposed as a promising sensor for sarin detection. Using X-ray photoelectron spectroscopy, the theoretically predicted charge transfer from DMMP to ZnPc is confirmed and identified as a key component in the sensing mechanism.

Item Type:Article
Full text:(AM) Accepted Manuscript
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Status:Peer-reviewed
Publisher Web site:https://doi.org/10.1021/acs.jpcc.9b11116
Publisher statement:This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of physical chemistry C copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpcc.9b11116
Date accepted:11 February 2020
Date deposited:07 April 2020
Date of first online publication:26 February 2020
Date first made open access:26 February 2021

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