Structural, Electronic and Magnetic Properties of Mn4TM (TM =3d, 4d) Clusters

摘要

The geometries, stability, electronic and magnetic properties of Mn4TM(TM = 3d, 4d) clusters have been systematically studied by means of a density functional theory with generalized gradient approximation. Except Mn4 Tc, the most stable structures for Mn4 TM clusters are all the distorted triangular bi-pyramid structures with the transition-metal atom at the vertex or at the middle plane. The systemic study on average binding energy and HOMO-LUMO energy gap demonstrates that TM-doping could stabilize the host cluster. For entire Mn4 TM clusters, the total magnetic moments are increased in various degrees compared with pure Mn5 cluster, except the Mn4 Tc. Mn4 Ni and Mn4 Pd cluster possess a larger ferromagnetic alignment moment(20 μB), which suggests their potential applications as an ideal construct primitive of the high-density holographic storage material. The different doping atoms resulting in various magnetic properties are also elucidated in this paper.