The effect of Co substitution on the stability and magnetic behavior of FeAg nanoalloys

Abstract

In this research the structural and magnetic properties of 19-atom Fe-Co-Ag trimetallic nanoalloys have been investigated systematically. In the study, both empirical potentials (EP) and DFT approaches on Fe2ConAg17-n nanoalloys have been performed. For this reason, the global minimum structures and a few low-energy isomers optimized by EP are subjected to DFT reoptimization. It has been found that the double icosahedron structure is the lowest energy configuration for trimetallic Fe2ConAg17-n nanoalloys and fixed two Fe atoms are preferentially located in the inner sites of the nanoalloys. It has also been found that total magnetic moment increases in general and a wide range of magnetic moment values can be obtained by alloying with Co atoms. It is also clear that the local magnetic moments and the local charges of the constituent atoms are well correlated with the composition and the local coordination of the Co atoms.