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.