Quantum Chemistry Study on the Structures and Electronic Properties of Bimetallic Ca₂-Doped Magnesium Ca₂Mg_n (n = 1-15) Clusters.

ABSTRACT: Here, by utilizing crystal structure analysis through the particle swarm optimization (CALYPSO) structural searching method with density functional theory (DFT), we investigate the systemic structures and electronic properties of Ca₂Mg_n (n = 1-15) clusters. Structural searches found that two Ca atoms prefer to occupy the external position of magnesium-doped systems at n = 2-14. Afterward, one Ca atom begins to move from the surface into the internal of the caged skeleton at n = 15. Calculations of the average binding energy, second-order difference of energies, and HOMO-LUMO gaps indicated that the pagoda construction Ca₂Mg₈ (as the magic cluster) has higher stability. In addition, the simulated IR and Raman spectra ca

SUBMITTER: Li C 

PROVIDER: S-EPMC9144718 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature