Ontology highlight
ABSTRACT:
SUBMITTER: Aldahhak H
PROVIDER: S-EPMC7497713 | biostudies-literature | 2020 Mar
REPOSITORIES: biostudies-literature
Aldahhak Hazem H Powroźnik Paulina P Pander Piotr P Jakubik Wiesław W Dias Fernando B FB Schmidt Wolf Gero WG Gerstmann Uwe U Krzywiecki Maciej M
The journal of physical chemistry. C, Nanomaterials and interfaces 20200226 11
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 inte ...[more]