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Concepts, Methods and Applications of Quantum Systems in Chemistry and Physics pp 213–227Cite as

Small Rhodium Clusters: A HF and DFT Study–III

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Part of the book series: Progress in Theoretical Chemistry and Physics ((PTCP,volume 31))

Abstract

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.

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Author information

Authors and Affiliations

  1. Depto. de Química, Universidad Autónoma Metropolitana, campus Iztapalapa, Av. Sn. Rafael Atlixco 186, 09340, Mexico, D. F., Mexico

    M. A. Mora

  2. Depto. Fisicomatemáticas, Facultad de C. Químicas, Benemérita Universidad Autónoma de Puebla, Sn. Claudio y Sur 22 Col. Sn. Manuel, 72570, Puebla, Mexico

    M. A. Mora-Ramírez

Authors
  1. M. A. Mora
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  2. M. A. Mora-Ramírez
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Correspondence to M. A. Mora .

Editor information

Editors and Affiliations

  1. University of British Columbia, Vancouver, Canada

    Yan A. Wang

  2. University of British Columbia, Vancouver, Canada

    Mark Thachuk

  3. University of British Columbia, Vancouver, Canada

    Roman Krems

  4. Laboratoire de Chimie Physique, CNRS & UPMC, Paris, France

    Jean Maruani

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Mora, M.A., Mora-Ramírez, M.A. (2018). Small Rhodium Clusters: A HF and DFT Study–III. In: Wang, Y., Thachuk, M., Krems, R., Maruani, J. (eds) Concepts, Methods and Applications of Quantum Systems in Chemistry and Physics. Progress in Theoretical Chemistry and Physics, vol 31. Springer, Cham. https://doi.org/10.1007/978-3-319-74582-4_12

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