Structural and magnetic properties of small NinMn clusters

• The lowest-energy structures of the NinMn (n = 1–12) clusters are obtained using all-electron DFT-GGA calculations.
• The magnetic moments are enhanced on substituting one Ni atom by one Mn atom in the Nin+1 (n = 1–9, 11 and 12) clusters.
• The Ni3Mn, Ni5Mn, Ni8Mn and Ni10Mn clusters are found to be more stable than their neighbors.
• The magnetic moment surface enhancement effect can be demonstrated from the magnetic properties of the doped Mn atom.

The effects of alloying on the structural and magnetic properties of NinMn (n = 1–12) clusters are investigated using all-electron density functional theory. The results reveal that the most stable structures of NinMn (n = 1–12) clusters are all similar to those of corresponding Nin+1 clusters. Maximum peaks of second-order energy difference are found at n = 3, 5, 8 and 10, indicating that these clusters possess relatively higher stability than their respective neighbors. An enhancement in the magnetic moment is obtained for small binary Ni–Mn clusters compared to that of pure Ni clusters of same size except for Ni10Mn. In addition, the magnetic properties of the doped Mn atom exhibit the magnetic moment surface enhancement effect.