Abstract
An unbiased Crystal structure AnaLYsis by Particle Swarm Optimization (CALYPSO) method combined with density functional theory (DFT) study was adopted to identify the ground state ScHn− (n = 10–20) isomers. We have performed a series of investigation of electronic properties, structural evolution, hydrogen storage properties of ScHn− (n = 10–20) clusters. Using time-dependent (TD-) DFT, the photoelectron spectra (PES) of the low-lying structures of ScHn− clusters have been simulated. The adsorption energies of ScHn− (n = 10–20) clusters are found in 2.52 eV-2.65 eV, and all hydrogen atoms are adsorbed on the Sc atom. Studied on the molecular orbitals and chemical bonds of the ScH12− cluster, it is found that the ScH12− cluster are mainly the interaction between the 3d atom orbital of Sc and the 1s atom orbital of H. The present study aims at novel nanomaterials for hydrogen storage.
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