Low-energy isomer identification, structural evolution, and magnetic properties in manganese-doped gold clusters MnAu _n (n = 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 _n (n = 1-16) clusters to probe the structural evolution. The two-dimensional (2D) to three-dimensional (3D) transition occurs in the size range n = 7-10 with manifest structure competitions. From size n = 13 to n = 16, the MnAu _n prefers a gold cage structure with Mn atom locating at the center. The relative stabilities of the ground-state MnAu _n clusters show a pronounced odd-even oscillation with the number of Au atoms. The magnetic moments of MnAu _n 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.