Abstract
The structure, stability, and magnetic properties of Rhn+1 and Rh n Mn clusters (n = 1–12) are systematically investigated within the framework of the generalized gradient approximation density-functional theory (DFT-GGA). The overall structural evolutionary trend shows that the ground state structures of the Rh n Mn are similar to that of the corresponding pure rhodium clusters except for n = 7, 9, 12, while the Rh7Mn, Rh9Mn and Rh12Mn clusters occur substantially geometry reconstruction. The binding energy of Rh n Mn is decreased with the substitution of one Mn atom, thus indicating that Mn doping can weaken the stability of the Rh clusters. The fragmentation energy and the second-order difference energy of the ground-state Rh n Mn clusters imply that the Rh3Mn, Rh5Mn, Rh8Mn and Rh11Mn clusters are more stable than their neighbors. Compared with corresponding pure Rh n clusters, the Mn atom doping increases the total magnetic moment of the Rh n Mn clusters in various degrees, and the physics origin of such a phenomenon is analyzed in detail based on the average bond length, magnetic coupling, and density of state.
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