Abstract
A teetotum form is found as the global equilibrium structure of V2B7+/0/− clusters. Formation of a bimetallic configuration and aromaticity are found to be dominant factors stabilizing the doped V2B7+/0/− teetotum structures. Magnetic ring current maps indicate the V2B7+ cation as doubly aromatic. Exploration on the interactions of one and two CO2 molecules with the pure B7− and doped VB7 and V2B7+/0/− clusters shows that these boron-based clusters can capture CO2 and transform it through a dissociative adsorption mechanism. The pure B7− anion cluster performs even better than the doped clusters in CO2 capture ability.
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