Structures, stabilities and magnetic properties of FeCon−1 (n≤16) clusters

Abstract Under GGA, size dependence of the geometrical structures, stabilities and magnetic properties of FeCo n −1 clusters ( n ≤16) have been investigated together with the Co n clusters for comparison using DFT within the PAW method implemented in VASP. The replaced Fe atom is favorable to occupy the surface position except for FeCo 13 . The peaks appeared at n =6, 9 and 11 for FeCo n −1 clusters and at n =6, 9 and 12 for Co n clusters on the size dependence of second difference of total energy imply that these clusters possess relatively higher stability. The magnetic moment is strongly correlated with the effective hybridization, which is closely related to the average bond length 〈 d 〉 and average coordination number 〈 n c 〉. A small change in the total charge of Fe atom in FeCo n −1 clusters will lead to a relative large reverse change in the total magnetic moment of Fe atom.