Ab initio study of magnetic properties of bimetallic Con−1Mn and Con−1V clusters

Spin-polarized density functional theory calculations on bimetallic Con−1Mn and Con−1V (n = 2–9) clusters are reported. The clusters exhibit high stability at n = 6. With the exception of CoV, the magnetic moments of Con, Con−1Mn and Con−1V increase with size by 3μB for n = 2–5 and by 1μB afterwards. The magnetic enhancement (reduction) is identified upon Mn (V) substitution, compared to Con, consistent with recent experimental observation in large-sized clusters. Their different magnetic behavior of Mn and V-substituted clusters results from both differences in magnetic alignment (ferromagnetic in Con−1Mn and ferrimagnetic in Con−1V) and reduced local moments on Co in Con−1V.