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Structures, stabilities, electronic and magnetic properties of small RhxMny (x + y = 2–4) clusters

Elsevier B.V.
Publication Date
DOI: 10.1016/j.comptc.2014.08.008
  • Rhodium/Manganese Clusters
  • Stability
  • Electronic Property
  • Magnetic Moment
  • Density Functional Theory
  • Physics


Abstract The present study investigates RhxMny clusters for x+y=2–4; x and y=1–3 invoking generalized gradient approximation in density functional theory. The ground state structures are obtained with preferred spin-multiplicities and their stabilities are analyzed by calculating binding energies as well as dissociation energies for various fragmentation channels. Magnetic properties of these clusters are discussed by calculating magnetic moments and spin-density surfaces. Various parameters such as partial charges, dipole moments, HOMO–LUMO energies etc. and density of states spectra are used to explore their electronic properties. We find that all RhxMny clusters are thermodynamically stable and rhombus Rh2Mn2 cluster possesses higher binding energy as compared to other species. The electronic and magnetic properties of RhxMny clusters vary significantly with the variation in the proportion of Rh and/or Mn atoms. The magnetic moments of Rh range between 0.67 μB (in Rh2Mn2) and 1.87 μB (in Rh2Mn) and align opposite to that of Mn atoms in case of Rh2Mn and Rh3Mn.

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