DFT study of Al doped cage B12Hn clusters

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