Abstract
The physisorption properties of two chemical warfare agents (CWA) namely nitrogen mustard (NM) and sulfur mustard (SM) gas molecules on germanane nanosheet (GeNS) were studied by means of the ab initio method. The structural and dynamic stability of pristine GeNS was confirmed using formation energy and phonon band-structure, respectively. The main incitement of the proposed research study is to detect the CWA molecules using GeNS rapidly. The interaction of preferential orientation sites of NM and SM on GeNS is explored in connection with the Bader charge transfer, change in the average band gap, energy gap, and adsorption energy. In addition, the negative magnitude of the interaction energy is observed upon the physisorption of NM and SM molecules on GeNS, and its corresponding values are observed to be − 0.935 and − 1.648 eV. The findings of the projected research study suggest that the GeNS can be used for detection of NM and SM molecules.
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