In the present study, the adsorption of tabun molecule on the some important nanocages such as (AlN) 12 , (AlP) 12 , (BN) 12 , (BeO) 12 , (CSi) 12 , (MgO) 12 and C 24 was studied theoretically in details. The calculated adsorption energies ( E ads ) showed that Mg 12 O 12 has the highest value of Ead without any chemical change in the structure of tabun while (AlN) 12 has one advantage compared to (MgO) 12 which is the destruction of tabun on the surface of cage. The important atoms of tabun responsible for the interaction with nanocages were determined. It was found that the O atoms of P=O bonds of tabun interacts with the Al, Be, B, Si and C atoms. The quantum molecular descriptors such as the energy gap ( E g ), chemical potential (?), hardness (?) and electrophilicity (?) were also calculated for the complexes. 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 interaction change from van der Waals to nearly covalent. The potential of the nanocages for sensing the tabun molecule were studied by calculating both the UV absorption spectra of complexes and their density of states (DOS). The calculations showed that four nanocages including (AlP) 12 , (BeO) 12 , (BN) 12 and C 24 have potential as good sensor for tabun.
