Regular Article

Superhalogens in fluoride diruthenium Ru₂F_n (n = 1–10): density functional theory^★

School of Science, Research Center for Advanced Computation, Xihua University, Chengdu 610039, P.R. China

^a e-mail: shengxiaohongb@163.com

Received: 17 November 2019
Received in final form: 25 March 2020
Published online: 9 June 2020

Abstract

The structures of the lowest and a few higher isomers for Ru₂F_n (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 Ru₂F_n (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 Ru₂F_n (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 Ru₂F_n clusters are also calculated. The spin polarization of Ru₂F_n clusters originate mainly from Ru 4d orbitals, which determines the magnetism of the systems.