Ground-state structures and magnetisms of GenFe(n=1—8) clusters: The density functional investigations

The geometries, total energies, and frequencies of GenFe(n=1—8) clusters have been systematically investigated using density functional theory with the generalized gradient approximation, and the equilibrium geometries at different spin multiplicities as well as the ground-state structures have been determined. The calculated results indicate that the average binding energy of the GenFe clusters is obviously higher than that of the corresponding pure Gen clusters, which implies that the doping of Fe atom can enhance the stability of the germanium clusters. Except for Ge2 with triplet multiplicity, the ground-state structures of pure germanium clusters are spin singlet; however, the GenFe clusters are all triplet. We also systematically studied magnetic properties of GenFe clusters and found that the total magnetic moment of cluster stabilizes at about 2μB (except for Ge8Fe with total moment of 2.391μB), and the magnetic moment of Fe atom stabilizes around 2.5μB.