Dissociation of multiple hydrogen molecules on the non-planar aluminium cluster: stationary points on the Al₆ + nH₂ potential energy surface

Abstract

Abstract. Compared to clusters of transition metal atoms, H-H bond activation by main Group metal clusters is much less known. Here, we have examined a potential new way of obtaining a novel alane Al 6 H 8 through addition of multiple H 2 molecules to the aluminium hexamer, i.e., Al 6 + nH 2 (n=1-4) reactions. To this end, systematic high level quantum chemical modeling calculations using density functional theory (DFT) and coupled-cluster singles-doubles-perturbative triples (CCSD(T)) method in conjunction with the aug-cc-pVTZ basis set were performed to identify the lowest energy barrier paths for the consecutive dissociation of several hydrogen molecules on Al 6 , the smallest aluminium cluster with a three-dimensional ground-state structure. These computational results are relevant to the issues of hydrogen storage and novel stable alanes.