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Far-IR Spectra and Structures of Small Cationic Ruthenium Clusters: Evidence for Cubic Motifs

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Fritz-Haber-Institut der Max-Planck-Gesellschaft, 14195 Berlin, Germany
National Research Council, 100 Sussex Drive, Ottawa, Ontario K1A OR6, Canada
§ Department of Natural Sciences, Clayton State University, Morrow, Georgia 30260, United States
Institut für Optik und Atomare Physik, Technische Universität Berlin, 10623 Berlin, Germany
Cite this: J. Phys. Chem. C 2015, 119, 20, 10869–10875
Publication Date (Web):January 5, 2015
https://doi.org/10.1021/jp510471k
Copyright © 2015 American Chemical Society

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    Abstract

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    Far-IR vibrational spectra of small ruthenium cluster cations (Ru7+, Ru8+, and Ru9+) are measured via infrared multiple photon dissociation (IR-MPD) spectroscopy using Ar atoms as messenger for the absorption. These spectra are compared to results from density functional theory calculations, leading to structural assignments. The pure functional PBE leads to better agreement with the experimental data compared to the hybrid functional PBE0. For all three cluster sizes the structures assigned are based on a cubic motif and are a distorted cube missing one corner atom (Ru7+), a slightly distorted cube (Ru8+), and a face-capped cube (Ru9+).

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    Comparison of the IR-MPD spectra of Ru7Ar1,2+ and Ru8Ar1,2+, relative energies of the different structural isomers of Ru7+, Ru8+, and Ru9+ as a function of the number of unpaired electrons (2S) at the PBE/def2-TZVP level of theory, calculated IR spectra for the three lowest structural isomers of Ru7+ as a function of spin multiplicity calculated at the PBE/def2-TZVP level, and spectra of low-energy isomers at the PBE0/def-TZVP level. This material is available free of charge via the Internet at http://pubs.acs.org.

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    This article is cited by 10 publications.

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    3. Ilker Demiroglu, Kezi Yao, Heider A Hussein, and Roy L. Johnston . DFT Global Optimization of Gas-Phase Subnanometer Ru–Pt Clusters. The Journal of Physical Chemistry C 2017, 121 (20) , 10773-10780. https://doi.org/10.1021/acs.jpcc.6b11329
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    5. David Yubero Valdivielso, Christian Kerpal, Wieland Schöllkopf, Gerard Meijer, André Fielicke. IR spectra and structures of saturated ruthenium cluster carbonyl cations Ru n (CO) m + ( n = 1–6). Dalton Transactions 2023, 52 (29) , 9929-9939. https://doi.org/10.1039/D3DT01129A
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    8. Antonija Mravak, Marjan Krstić, Sandra M. Lang, Thorsten M. Bernhardt, Vlasta Bonačić‐Koutecký. Intrazeolite CO Methanation by Small Ruthenium Carbonyl Complexes: Translation from Free Clusters into the Cage. ChemCatChem 2020, 12 (15) , 3857-3862. https://doi.org/10.1002/cctc.202000716
    9. Daria Ruth Galimberti, Sana Bougueroua, Jérôme Mahé, Matteo Tommasini, Anouk M. Rijs, Marie-Pierre Gaigeot. Conformational assignment of gas phase peptides and their H-bonded complexes using far-IR/THz: IR-UV ion dip experiment, DFT-MD spectroscopy, and graph theory for mode assignment. Faraday Discussions 2019, 217 , 67-97. https://doi.org/10.1039/C8FD00211H
    10. Xiaojun Li, Shuna Li, Ziyi Wang, Xiaohui Yang, Zhijun Yan. A Frank-Kasper polyhedral structure of 17-atom vanadium clusters. Chemical Physics Letters 2018, 708 , 153-158. https://doi.org/10.1016/j.cplett.2018.08.024

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