Structural and magnetic properties of small Ni n Mn clusters.

Highlights: [•] The lowest-energy structures of the Ni n Mn (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 Ni n+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. [Copyright &y& Elsevier]