Superhalogens in fluoride diruthenium Ru2Fn (n = 1–10): density functional theory★
School of Science, Research Center for Advanced Computation, Xihua University, Chengdu 610039, P.R. China
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Received in final form: 25 March 2020
Published online: 9 June 2020
The structures of the lowest and a few higher isomers for Ru2Fn (n = 1–10) clusters are obtained based on functional B3P86 with 6–311 + g(d) for fluorine and LANL2DZ for ruthenium. The results show that Ru2Fn (n = 5–10) clusters investigated represent superhalongens characterized by the vertical electron affinity energies (VEA) significantly exceeding 3.8 eV. The VEA values estimated for the Ru2F5, Ru2F6, Ru2F7, Ru2F8, Ru2F9, and Ru2F10 systems are predicted to be 3.8 eV, 4.5 eV, 5.7 eV, 6.0 eV, 6.1 eV, and 6.8 eV. The stabilities of the lowest isomers for Ru2Fn (n = 5–10) and the chemical bonds between the two metal atoms are analyzed. The energy gap, vibration frequency, vertical electron affinity energy, vertical ionization energy and frontier molecular orbitals of these Ru2Fn clusters are also calculated. The spin polarization of Ru2Fn clusters originate mainly from Ru 4d orbitals, which determines the magnetism of the systems.
Key words: Clusters and Nanostructures
Supplementary material in the form of one pdf file available from the Journal web page at https://doi.org/10.1140/epjd/e2020-100578-7.
© EDP Sciences / Società Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature, 2020