Density functional theory study on (Mg(BH4))n (n = 1-4) clusters as a material for hydrogen storage

The geometric structures and relative stability of Mg(BH4)2)n (n = 1-4) clusters were investigated by B3LYP/6-31G** method. The B-H BDE, vibrational spectra and natural bond orbital were also further performed. The results show that the stretching vibrations of B-H bond and the symmetric and antisymmetric vibrations of B-H close gradually with the augment of n value. In addition, the B-H bonds for singlet clusters are more stable that those for triplet clusters.