Abstract
The geometric structures of anionic LaHn−(n=2−20) clusters are predicted by CALYPSO cluster structural search method and first-principles calculations. The low-lying isomers for each size of LaHn−(n=2−20) clusters are further reoptimized at B3LYP level by setting all-electron 6-311G + + (d, p) basis set for H atoms and SDD basis set for La atom, respectively. The photoelectron spectroscopy (PES) of the ground-state structures are simulated by time-dependent DFT (TD-DFT) method. It is found that the anionic LaH8− cluster with D2d symmetry is the most stable structure and its hydrogen storage capacity arrives at 5.4 wt%. The stability of anionic LaH8− cluster is mainly affected by the strong interaction between H 1s orbital and La 5d orbital. The present results provide insights into the further exploration and discovery of novel rare-earth based hydrogen storage nanomaterials.
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