First-Principles Investigation of Trimetallic Clusters: GaMnLi n (n=1-12)

The lowest-energy structures and low-lying isomers of double impurity atoms, Ga and Mn, doped Li (n) (n = 1-12) clusters have been systematically investigated using density functional theory. The trimetallic clusters show larger relative binding energies compared with the bare Li (n+2) partners, indicating doping with Ga and Mn atoms could enhance the stabilities of Li (n) 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 GaMnLi (n) clusters show a tunable magnetic properties with the increasing number of Li atoms.