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Electronic and Magnetic Properties of Small RhnCa (n=1-9) Clusters: A DFT Study

Abstract : The equilibrium geometries, relative stabilities, electronic and magnetic properties of small RhnCa (n=1-9) clusters have been investigated by DFT calculations. The obtained results show that the three-dimensional geometries are adopted for the lowest-energy RhnCa clusters, and the doped Ca atom prefers locating on the surface of the cluster. Based on the analysis of the second-order difference of energies, fragmentation energies and the HOMO-LUMO energy gaps, we identify that the Rh4Ca, Rh6Ca, and Rh8Ca clusters are relatively more stable than their neighboring clusters, and the doping of Ca enhances the chemical reactivity of the pure Rh-n clusters, suggesting that the RhnCa clusters can be used as nanocatalysts in many catalytic reactions. The magnetic moment for these clusters is mostly localized on the Rh atoms, and the doping Ca atom has no effect on the total magnetic moment of RhnCa clusters. The partial density of states, VIP, VEA, and eta of these clusters in their ground-state structures were also calculated and discussed.
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Submitted on : Monday, March 27, 2017 - 4:47:39 PM
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Abdelhamid Soltani, Abdel-Ghani Boudjahem, Mohammed Bettahar. Electronic and Magnetic Properties of Small RhnCa (n=1-9) Clusters: A DFT Study. International Journal of Quantum Chemistry, Wiley, 2016, 116 (5), pp.346-356. ⟨10.1002/qua.25038⟩. ⟨hal-01496650⟩

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