Low-Energy Isomer Identification, Structural Evolution, and Magnetic Properties in Manganese-Doped Gold Clusters MnAu_<i>n</i> (<i>n</i> = 1–16)

The size-dependent electronic, structural, and magnetic properties of Mn-doped gold clusters have been systematically investigated by using relativistic all-electron density functional theory with generalized gradient approximation. A number of new isomers are obtained for neutral MnAu_<i>n</i> (<i>n</i> = 1–16) clusters to probe the structural evolution. The two-dimensional (2D) to three-dimensional (3D) transition occurs in the size range <i>n</i> = 7–10 with manifest structure competitions. From size <i>n</i> = 13 to <i>n</i> = 16, the MnAu_<i>n</i> prefers a gold cage structure with Mn atom locating at the center. The relative stabilities of the ground-state MnAu_<i>n</i> clusters show a pronounced odd–even oscillation with the number of Au atoms. The magnetic moments of MnAu_<i>n</i> clusters vary from 3 μ_B to 6 μ_B with the different cluster size, suggesting that nonmagnetic Au_n clusters can serve as a flexible host to tailor the dopant’s magnetism, which has potential applications in new nanomaterials with tunable magnetic properties