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.

Graphical abstract

中文翻译：

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氟化钌Ru 2 F n（n = 1-10）中的超卤素：密度泛函理论

摘要

Ru ₂ F _n（n  = 1-10）团簇的最低异构体和少数较高异构体的结构是基于功能性B3P86获得的，其中氟为6-311 + g（d），钌为LANL2DZ。结果表明，所研究的Ru ₂ F _n（n  = 5-10）团簇代表超卤代烃，其特征在于垂直电子亲和能（VEA）大大超过3.8 eV。Ru ₂ F ₅，Ru ₂ F ₆，Ru ₂ F ₇，Ru ₂ F ₈，Ru ₂ F ₉的VEA估计值以及Ru ₂ F ₁₀系统预计为3.8 eV，4.5 eV，5.7 eV，6.0 eV，6.1 eV和6.8 eV。分析了Ru ₂ F _n（n  = 5-10）的最低异构体的稳定性以及两个金属原子之间的化学键。还计算了这些Ru ₂ F _n团簇的能隙，振动频率，垂直电子亲和能，垂直电离能和前沿分子轨道。Ru ₂ F _n团簇的自旋极化主要来自Ru 4 d轨道，它决定了系统的磁性。

图形概要