Stabilities, electronic and magnetic properties of small Rhn (n = 2–12) clusters: A DFT approach

The geometries, relative stabilities, electronic and magnetic properties of small Rhn (n = 2–12) clusters were systematically investigated by using density functional theory (DFT) at BLYP/LanL2DZ level. The optimized geometries reveal that the most stable isomers have three-dimensional configurations. The relative stabilities have been studied in terms of the binding energies per atom, second-order difference of energies and fragmentation energies. The obtained results indicate that the Rh4, Rh6, Rh8 and Rh10 clusters possess a higher stability than their neighboring clusters. The vertical ionization potential (VIP), vertical electron affinity (VEA), chemical hardness (η) and chemical potential (μ) have also been investigated and discussed. The magnetism calculations of Rhn clusters indicate that the magnetic moments are strongly related to the geometries and the spin states. And, the calculated values of μ for the most stable Rhn clusters are in the range of 0.67–2 μB/atom. Furthermore, the magnetic moments of these clusters come mainly from the contribution of the 4d orbitals.