This research surveyed the adsorption of Lewisite warfare agent on the B12N12 and M+@B12N12 (M+ = Li+, Na+, K+) nanoclusters with at the LC-wPBE/ 6-311+G(d,p) level of theory. Adsorption energy values of Lewisite on the nanoclusters were computed, and impact of metal cation on the adsorption was uncovered. Thermodynamics parameters of these responses were computed. Molecular orbital analyses of the B12N12 … Lewisite and M+@B12N12 …. Lewisite systems were explained.Computational examination of adsorption of Lewisite warfare agent on the B12N12 and M+@B12N12 (M+ = Li+, Na+, K+) nano-clusters with at the LC-wPBE/ 6-311+G(d,p) level of theory shown the doped nano-clusters had more propensity to adsorb Lewisite than B12N12 cluster. Appropriation strength decreased with increasing of effective atomic number of metal cation. Lewisite fragment had importance commitment within the frontier orbitals of examined systems. Responses of M+@B12N12… Lewisite complexes arrangement were the more spontaneous and exothermic than B12N12… Lewisite complex. This computational study regarded the interaction between B12N12 and M+@B12N12 (M+ = Li+, Na+, K+) nanoclusters with Lewisite warfare agent at LC-wPBE/ 6-311+G(d,p) level of theory. The structural parameters, frontier orbital energies and thermodynamics parameters were computed. The impact of metal cation on the adsorption was outlined. Manuscript profile