Modulating the magnetically induced current density in monocyclic Li clusters

Abstract

It is known that the monocyclic Li3 + and Li4 2+ clusters are non-aromatic. In the presence of an external magnetic field these clusters show negligibly weak global current densities. In this work we showed that introduction of the B2 2- unit in these systems resulted in stable Li3B2- and Li4B2 clusters which consist of Li3/Li4 rings sandwiched by two boron atoms. We found that the Li3/Li4 rings in Li3B2- and Li4B2 remarkably resemble the monocyclic Li3 + and Li4 2+ clusters. On the other hand, the magnetically induced current densities obtained at the M06-2X/ CTOCD-DZ/def2-TZVP level of theory showed that in contrast to Li3 + and Li4 2+, the Li3B2- and Li4B2 clusters sustain a strong diatropic current density. The observed current densities in the studied clusters can be directly related to their electronic structure by analysing occupied-to-virtual orbital transitions.