First-Principles Investigation of Trimetallic Clusters: GaMnLin (n = 1–12)
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- Zhang, J., Zhao, L., Feng, X. et al. J Clust Sci (2017). doi:10.1007/s10876-017-1226-9
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The lowest-energy structures and low-lying isomers of double impurity atoms, Ga and Mn, doped Lin (n = 1–12) clusters have been systematically investigated using density functional theory. The trimetallic clusters show larger relative binding energies compared with the bare Lin+2 partners, indicating doping with Ga and Mn atoms could enhance the stabilities of Lin clusters. The HOMO–LUMO gaps, the vertical ionization potentials and the vertical electron affinities have also been analyzed and compared with the pure lithium clusters. The magnetism calculations demonstrate that the magnetic moments of GaMnLin clusters show a tunable magnetic properties with the increasing number of Li atoms.