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Electronic and magnetic properties of small Rh n Ca ( n = 1–9) clusters: A DFT study
Author(s) -
Soltani Abdelhamid,
Boudjahem AbdelGhani,
Bettahar Mohammed
Publication year - 2016
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25038
Subject(s) - chemistry , magnetic moment , cluster (spacecraft) , atom (system on chip) , density functional theory , fragmentation (computing) , atomic physics , crystallography , doping , rhodium , nanomaterial based catalyst , electronic structure , ground state , catalysis , computational chemistry , condensed matter physics , physics , biochemistry , computer science , embedded system , programming language , operating system
The equilibrium geometries, relative stabilities, electronic and magnetic properties of small Rh n Ca ( 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 Rh n Ca 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 Rh 4 Ca, Rh 6 Ca, and Rh 8 Ca 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 Rh n Ca 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 Rh n Ca clusters. The partial density of states, VIP, VEA, and η of these clusters in their ground‐state structures were also calculated and discussed. © 2015 Wiley Periodicals, Inc.