adsorption of transition metal cations (cr2+, mn2+, fe2+, cu+, ag+ and au+) on boron nitride nanotube: structural analysis and electronic properties

This work uses the density functional theory (dft) method to investigate the adsorption of transition metal cations (cr2+, mn2+, fe2+, cu+, ag+, and au+) on a single-walled boron nitride nanotube (swbnnt). the systems with the highest adsorption energy within each ion group are the fe2+@bnnt and au+@bnnt, with observed values of -1474.30 and -242.15 kj.mol-1, respectively. however, the mn2+@bnnt and ag+@bnnt structures exhibit the lowest values, measuring at -816.51 and -173.25 kj.mol-1, respectively. the density of states computation is illustrated to validate the outcomes attained. the results from our analysis of electronic characteristics indicate that the percentage change in energy gap (%δe) is higher in the divalent complexes compared to the monovalent structures. the fe2+@bnnt complex exhibits the smallest homo–lumo energy gap, measuring 5.760 ev. this is followed by cr2+@bnnt and mn2+@bnnt, with energy gaps of 5.659 ev and 5.755 ev, respectively. however, the corresponding values for au+@bnnt, cu+@bnnt, and ag+@bnnt are 6.046, 6.821, and 6.471 ev, respectively. therefore, the divalent ions have the potential to be excellent candidates for enhanced adsorption capability.