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Erschienen in:
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2018 | OriginalPaper | Buchkapitel

Small Rhodium Clusters: A HF and DFT Study–III

verfasst von : M. A. Mora, M. A. Mora-Ramírez

Erschienen in: Concepts, Methods and Applications of Quantum Systems in Chemistry and Physics

Verlag: Springer International Publishing

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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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Vorheriges Kapitel A Theoretical Study of Covalent Bonding Formation Between Helium and Hydrogen
Nächstes Kapitel Spectroscopy of Radiative Decay Processes in Heavy Rydberg Alkali Atomic Systems
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Metadaten
Titel
Small Rhodium Clusters: A HF and DFT Study–III
verfasst von
M. A. Mora
M. A. Mora-Ramírez
Copyright-Jahr
2018
Buch
Concepts, Methods and Applications of Quantum Systems in Chemistry and Physics

Print ISBN: 978-3-319-74581-7

Electronic ISBN: 978-3-319-74582-4

Copyright-Jahr: 2018

DOI
https://doi.org/10.1007/978-3-319-74582-4_12