Viability of half-sandwich complex of heavier group-14 elements (Si-Pb) with neutral Be3 ring and its potential application as H2 storage material

Quantum chemical calculations were carried out to establish the half-sandwich structural behaviour between heavier group-14 elements (Si-Pb) and neutral Be3 ring. The proposed complexes are found to be global minima on the potential energy surface. Quantum chemical investigation revealed that the complexes found possess high bond dissociation energy and also favorable thermodynamics of their formation. The complexes were also found to possess significant aromatic behaviour. In addition, the half-sandwich complexes were found to possess promising chemical properties to be useful for potential H2 storage material under reversible conditions.