Abstract
This paper investigates the stable configurations, electronic structures, and optical absorption properties of exohedral doped clusters M12Li− (M = Al, Ga, In) using first-principles calculation method. Doping with one Li atom enhances the stability of the bare clusters by positioning them on the outer surface of the ground-state structures. The analysis of ultraviolet-visible absorption spectra demonstrates enhanced absorption of ultraviolet light, providing theoretical insights into optical properties. The natural population analysis reveals that Li atom and the central host atom are the primary donors and acceptors of electron transfer, respectively. Furthermore, the results of the atoms-in-molecules theory and the interaction region indicator suggest there is a significant van der Waals interaction between Li and the central atom in the ground-state isomer, while there exists significant attractive effects and steric hindrance among host atoms.
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