First-principles calculations of nickel, cadmium, and lead nanoclusters adsorption on single-wall (10,0) boron-nitride nanotube

Abstract The aim of this work is to elucidate and characterize the interaction of heavy metals like nickel (Ni), cadmium (Cd) and lead (Pb) with (10,0) zigzag boron nitride nanotubes (BNNT). All the calculations were done using first principle method within the density functional theory. The binding energies’ results indicate that the adsorptions of Ni and Cd are favorable (negative value) and the adsorption of Pb is non favorable (positive value). Between the three metals, Ni has the lower binding energy (strongest interaction) and induced the major modifications on the electronic structure. Furthermore, they are quite different values indicate great adsorption selectivity. Both Ni and Pb trigger a change in the magnetism of the nanotube through the induction of spin polarization. All three metals produced a band-gap reduction and maintain the semiconductor behavior of the BNNT. The binding energies and the BNNT electronic properties’ changes after the interaction of metals with nanotube suggest that BNNT can be used as filters and sensors of such metals.