Theoretical studies on the potentials of some nanocages (Al12N12, Al12P12, B12N12, Be12O12, C12Si12, Mg12O12 and C24) on the detection and adsorption of Tabun molecule: DFT and TD-DFT study

In the present study, the adsorption of tabun molecule on some important nanocages such as Al12N12, Al12P12, B12N12, Be12O12, C12Si12, Mg12O12 and C24 was studied theoretically in details. The calculated adsorption energies (Eads) showed that the Mg12O12 has the highest value of Eads without any chemical change in the structure of tabun while, the Al12N12 has an advantage compared to Mg12O12 which is the destruction of tabun on its surface. The atoms of tabun responsible for the interaction with nanocages were determined. It was found that the O atom of PO bond of tabun interacts with the Al, Be, B, Si and C atoms. The quantum theory of atoms in molecule (QTAIM) was used to determine the nature of the interaction between the tabun and selected nanocages. It was found that the nature of the interaction changes from the van der Waals to nearly covalent. The potential of the nanocages for sensing the tabun was investigated by calculating both the UV absorption spectra of complexes and their density of states (DOS). The calculations showed that the Al12P12, Be12O12, B12N12 and C24 have potential as good sensor for tabun.