DFT study of Al doped cage B12Hn clusters

Density Functional Theory (DFT) with B3LYP/6-311++g** level has been performed to investigate the electronic structures of cage B12Hn for up to n ≤ 12 and AlB12Hn for up to n ≤ 13. Moreover, the computations has been extended to the charged clusters of [B12H12]q, [AlB12H12]q and [AlB12H13]q where (q = ±1 and ±2). Their energetics are calculated and structural analysis have been carried out. Cage form of the B12 remains stable against to hydrogen adsorptions.

► The binding energies of B12Hn and AlB12Hn are in a decreasing trend with n.
► The HOMO–LUMO energy gaps show that B12H11 has relatively higher chemical hardness.
► B12H2, B12H4, B12H7 and B12H10 are energetically more stable clusters.
► AlB12H3, AlB12H8, AlB12H10 and AlB12H12 clusters are also obtained as relatively more stable.
► In the charged AlB12Hn clusters structural orientations are observed for n = 12 and 13.