Boron-doped hydrogenated Al3 clusters: A material for hydrogen storage

The energetic and structural stabilities of Al3BH2n (n = 0–6) clusters are investigated using ab initio calculations. Structural isomers are found using the stochastic search method to search for minima structures, followed by B3LYP optimizations; single-point CCSD(T) calculations are performed to compute relative energies. Chemical bonding analysis is also performed using the adaptive natural density partitioning method to investigate the chemical bonding in the clusters and to elucidate their structural evolution. Our results and analyses indicate that the stability of the boron-doped hydrogenated Al3 clusters increases as more hydrogen molecules are adsorbed, whereas the H2 loss energy decreases. The results are in good agreement with available theoretical findings