Small Rhodium Clusters: A HF and DFT Study–III

  • M. A. MoraEmail author
  • M. A. Mora-Ramírez
Conference paper
Part of the Progress in Theoretical Chemistry and Physics book series (PTCP, volume 31)


Small neutral and ionic Rhodium clusters Rhn (n = 6, 8, 13) are investigated by ab initio molecular orbital calculations with full optimization at the Restricted Open Shell Hartree-Fock (ROHF) level with a LANL2DZ basis set, and with the methods based on Density Functional Theory, B3LYP/MWB, B3LYP/PBE. The clusters are found favor close-packed icosahedron structures in contrast to previous theoretical predictions that rhodium clusters should favor cubic motifs. A range of spin multiplicities are investigated for each cluster and we present the minimum energy conformation along with the vertical and adiabatic ionization potentials.


Rhodium clusters ROHF calculations Transition metal Ionization potential 


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© Springer International Publishing AG, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Depto. de QuímicaUniversidad Autónoma MetropolitanaMexico, D. F.Mexico
  2. 2.Depto. Fisicomatemáticas, Facultad de C. QuímicasBenemérita Universidad Autónoma de PueblaPueblaMexico

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