On the structures, electronic properties, and superhalogen regulation of the MnB6− cluster: A density functional theory investigation

Abstract

By employing the density functional theory calculations, we report a theoretical study about the geometrical and electronic structures of MnB6−1/0. Their ground states are planar featuring open-shell configurations. Additionally, the oriented external electric field (OEEF) was found to possess the capability in altering the electron affinity (EA) of MnB6 to enable it to hold the superhalogen characteristics. Interestingly, the power of the OEEF was evidenced to be direction-dependent, in which the OEEF along -z direction can dramatically lift the EA to about 4.01 eV at 0.020 au, higher than those of any halogen atoms in the periodic table.