Study of Interaction of Mustard Gas on (4,0), (5,0) and (6,0) Zig-Zag Aluminum-Nitride Nanotubes

In order to find a suitable sensitivity sensor for Mustard molecule as blistering agent، we studied the adsorption behavior of MU molecule on the exterior surface of (4،0)، (5،0) and (6،0) zigzag Aluminum-Nitride Nanotubes (AlNNTs) by used of Density Functional Theory (DFT) calculations. Geometry optimizations were carried out at B3LYP/6-311G** level of theory. The equilibrium distances، adsorption energy، Dipole moment and energies of the Highest-Occupied Molecular Orbital (HOMO) as well as the Lowest-Unoccupied Molecular Orbital (LUMO) were calculated for the adsorption process of MU molecule on the aluminum-nitride nanotubes. Results show that the adsorption energy and the electronic properties of the AlNNTs depend on the AlNNTs diameter and orientation of the MU molecule outside the tube. The adsorption energies and equilibrium distances show that the 40S configuration (Sulfur atom of MU molecule is situated above a aluminum atom of (4،0) AlNNT) is most favorable. The quite small values of electron transfer (ΔN) and the slight effect of MU molecule adsorption near the Fermi level in DOS of (4،0) AlNNT shows an inconsiderable amount of electron transfer between the MU molecule and AlNNTs in the adsorption process.