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

作者：Soltani Abdelhamid; Boudjahem Abdel Ghani^*

来源：Computational and Theoretical Chemistry, 2014, 1047: 6-14.

DOI：10.1016/j.comptc.2014.08.011

• DFT
• Rh-n clusters
• Geometries
• Stabilities
• Electronic and magnetic properties

The geometries, relative stabilities, electronic and magnetic properties of small Rh-n (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 Rh-4, Rh-6, Rh-8 and Rh-10 clusters possess a higher stability than their neighboring clusters. The vertical ionization potential (VIP), vertical electron affinity (VEA), chemical hardness (eta) and chemical potential (mu) have also been investigated and discussed. The magnetism calculations of Rh-n clusters indicate that the magnetic moments are strongly related to the geometries and the spin states. And, the calculated values of mu for the most stable Rh-n clusters are in the range of 0.67-2 mu(B)/atom. Furthermore, the magnetic moments of these clusters come mainly from the contribution of the 4d orbitals.

• 出版日期2014-11-1