Magnetic properties of stable structures of small binary FenGem (n+m≤4) clusters

We have studied the optimum geometries and the magnetic behavior of small binary FenGem (n+m≤4) clusters using ab initio spin-polarized density functional calculations. Our results reveal that the optimized clusters present high values in the HOMO-LUMO gap and generally prefer structures with high geometries, the local magnetic moments at Fe atoms present an enhancement with respect to Fe bulk magnetization, whereas the Ge atoms present local magnetic moments whose modulus take significative values. The magnetic coupling between Fe and Ge atoms is mainly antiferromagnetic-like. All the clusters studied here present a charge transference from Fe atoms to Ge atoms.