VX gas sensor based on the doped-nano cage: DFT studies

In the present study, the interaction between doped carbon nano cage and VX gas was investigated by using B3LYP method with basis set 6-31G* and Gaussian (09) software. The interaction between VX gas and nanocage can be carried out from different directions. At first, different probabilites of VX gas interaction with nanocage was investigated. The total energy, interaction energy and bonding distance, HOMO and LUMO energy of complex (VX- nanocage) was obtained. The obtained data was indicated that VX gas tends to interaction from oxygen atom more than sulfur side and nitrogen side because in this case total energy and interaction energy quantity are more negative. Also, the recovery time of these complexes were studied and discussed.