Motivated by the enhancing interest of experimental research in synthesis of new borofullerenes, herein, density functional theory (DFT) calculations were employed to determine impact of substitutional doping with foreign atoms on the structural, electronic, and chemical properties of all-boron B38 nanocage. Accordingly, the transition metals of Mn, Fe, Co, and Ni are selected and the interplay between the chemical reactivity and bond strength of the formed nanocages is evaluated. Taking inspiration from the results on the role of dopants in the electronic properties of pristine nanocage, we also attempt to explore the adsorption capability of nanocages toward three aromatic pollutants viz. toluene, phenol, and aniline. After calculating the adsorption characteristics, it is found that each pollutant is strongly adsorbed over all examined doped nanocages, outperforming the pristine B38. Furthermore, the energy values for the adsorption of mentioned pollutants over doped nanocages have been indicated to be in the range of about -126 to -283 kJ mol-1, depending on the type of dopant. Consequently, our results indicate that substitutional doping as an efficient strategy for modulation of the molecular arrangement possesses superior performance on the electronic structure of B38, which can provide opportunities to design suitable adsorbents for capturing harmful pollutants.
