Study of the hydrogen absorption behaviour of a “number-sensitive” Mg atom: ultra-high hydrogen storage in MgHn (n = 1–20) clusters

A DFT study of MgH n ( n = 1–20) clusters shows that a single Mg atom exhibits a magical ability of "odd–even recognition" of the attraction of H atoms, and MgH 7 and MgH 12 clusters have an impressive storage capacity of 22.69 wt% and 33.47 wt%.