Structural, Electronic and Tunable Magnetic Properties of Transition Metal Doped Rh Cluster from First Principles Calculation
Journal of Cluster Science, ISSN: 1572-8862, Vol: 29, Issue: 5, Page: 921-932
2018
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Article Description
The configurations, electronic and magnetic properties of the RhM (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 RhM (M = 3d) clusters prefer to a bicapped octahedron configuration, while the RhM (M = 4d) clusters present a different degree of geometry reconstruction relative to the perfect cubic structure of Rh cluster. In most cases, the doped clusters show relatively higher stability, indicating that impurity atoms could stabilize the pure Rh cluster; the RhM (M = 3d, 4d) have smaller frontier orbital energy gaps in comparison to the host. The magnetic moments of RhM (M = 3d, 4d) exhibit a tunable magnetism with range from 3μ to 13μ and the Fe atom doping enhances the magnetic moment of mixed cluster.
Bibliographic Details
Springer Science and Business Media LLC
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