Structural and magnetic properties of iron nanoparticles: insights from Monte-Carlo and molecular-statics simulations

In this Letter, the structural stability, local structure characterization and magnetic properties of iron nanoparticles (FeNPs) were investigated by using a combination of Molecular Statics (MS) and Monte Carlo (MC) simulations. To do so, six kinds of spherical-shaped FeNPs with diameters in the range of 3.14 to 5.42 nm have been considered. The coordination number distribution of FeNPs obtained from the data extracted by MS simulations was exploited for performing MC simulations on the familiar Ising model. The numerical findings obtained in the current study show that the structural and magnetic properties correlate with the size of the FeNP.