Hydrogen Multicenter Bonds on Small Metal Clusters

We investigate the saturation of hydrogen on metal clusters employing \textit{ab initio} calculations. Our calculations reveal that energetically the most preferred configuration of the hydrogen saturated metal clusters exhibit hydrogen multicenter bonds. The strength of these hydrogen multicenter bonds can be modulated either by changing the extent of hydrogen saturation or using different metal clusters. In the context of hydrogen storage materials, our calculations indicate that early first-row transition metals have the best propensity to form hydrogen multicenter bonds. The relevance of this work in the context of hydrogenation and dehydrogenation kinetics of complex metal hydrides will be discussed.