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.
CITATION STYLE
Mora, M. A., & Mora-Ramírez, M. A. (2018). Small Rhodium Clusters: A HF and DFT Study–III. In Progress in Theoretical Chemistry and Physics (Vol. 31, pp. 213–227). Springer Nature. https://doi.org/10.1007/978-3-319-74582-4_12
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