Structural, Electronic and Tunable Magnetic Properties of Transition Metal Doped Rh8 Cluster from First Principles Calculation

Abstract

The configurations, electronic and magnetic properties of the Rh7M (M = 3d, 4d transition metal) are systematically investigated within the framework of the generalized gradient approximation density-functional theory (DFT-GGA). The results indicated that the ground state structures of Rh7M (M = 3d) clusters prefer to a bicapped octahedron configuration, while the Rh7M (M = 4d) clusters present a different degree of geometry reconstruction relative to the perfect cubic structure of Rh8 cluster. In most cases, the doped clusters show relatively higher stability, indicating that impurity atoms could stabilize the pure Rh8 cluster; the Rh7M (M = 3d, 4d) have smaller frontier orbital energy gaps in comparison to the host. The magnetic moments of Rh7M (M = 3d, 4d) exhibit a tunable magnetism with range from 3μB to 13μB and the Fe atom doping enhances the magnetic moment of mixed cluster.