| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1279155 | International Journal of Hydrogen Energy | 2011 | 11 Pages |
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.
