Structural, electronic and magnetic properties of Ag_nFe clusters (n ≤ 15): Local magnetic moment interacting with delocalized electrons

摘要

The size-dependent electronic, structural and magnetic properties of Ag_nFe (n ≤ 15) clusters have been investigated by using the density functional theory (DFT) within the generalized gradient approximation. The starting structures were generated from empirical genetic algorithm simulations. The most stable structures were then selected from a number of structural isomers based on the results of the further DFT calculations. The Fe atom prefers to stay at the centre of the clusters. The 2D to 3D transition occurs at n = 6. The magnetic properties and the geometric structures are strongly correlated. For Ag_(10)Fe, the total magnetic moment of the cluster is quenched. The reason is similar to the Kondo effect in bulk metal. Also, Ag_(10)Fe is considered to be very stable according to the 18-electron counting rule.