Structural and Magnetic Properties of Fe Doped Small ZnSe Nanoclusters

Lowest energy structures of ZnnSen (n=2-13) nanoclusters were obtained as the pristine clusters with first principle all-electron calculations. Second-order energy difference of the Lowest energy ZnnSen (n=2-13) nanoclusters indicated that n=12 is the stable size. Then Zn12Se12 cluster were applied to be doped with single and two Fe atoms to investigate the structural and magnetic properties of Fe doped small ZnSe nanoclusters. Configuration of Fe doped Zn12Se12 were applied and total energy indicated that Fe atoms prefer to substitute Zn atoms in Fe-doped Zn12Se12 nanoclusters. And for the two Fe doped Zn12Se12 cluster, Fe atoms favor to locate at adjacent Zn atom sites in antiferromagnetic states because of the Fe-Fe short ranged superexchange mechanism, and energy gap between lowest unoccupied molecular orbital and the highest occupied molecular orbital were presented with Fe-Fe distance for the cluster with further light emitting exploring.