Ab initio study of magnetic properties of bimetallic Co(n-1)Mn and Co(n-1)V clusters

作者：Shen Naifeng; Wang Jinlan^*; Zhu Liyan

来源：Chemical Physics Letters, 2008, 467(1-3): 114-119.

DOI：10.1016/j.cplett.2008.10.073

Spin-polarized density functional theory calculations on bimetallic Co(n-1)Mn and Co(n-1)V (n = 2-9) clusters are reported. The clusters exhibit high stability at n = 6. With the exception of CoV, the magnetic moments of Con, Co(n-1)Mn and Co(n-1)V increase with size by 3 mu B for n = 2-5 and by 1 mu B 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 Co(n-1)Mn and ferrimagnetic in Co(n-1)V) and reduced local moments on Co in Co(n-1)V.

• 出版日期2008-12-15
• 单位东南大学