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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Superhalogens Among 3d-Metal Compounds: MF4, MF6, MF12, and MF18 (M = Sc-Zn)
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Superhalogens Among 3d-Metal Compounds: MF4, MF6, MF12, and MF18 (M = Sc-Zn)

机译：3D金属化合物中的超卤素：MF4，MF6，MF12和MF18（M = SC-Zn）

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摘要

The ground states of the neutral and anionic tetrafluoride and hexafluoride series of 3d-metal atoms from Sc to Zn were assigned by using a double-check approach in which the pure and hybrid density functional methods were interchangeably used. It was confirmed that all these neutral fluorides are superhalogens except for TiF4. The electron affinities of the hexafluorides were shown to be consistently higher than those of the tetrafluorides in accordance with the superhalogen conception of the extra electron delocalization over a larger number of the electronegative ligands. In the search for mononuclear fluorides possessing higher electron affinities, we considered the M(F-2)(6)(-) and M(F-3)(6)(-) series where M = Sc-Zn. We found that the optimized geometrical structures in both series may be described as MF6- - k(F-2), k = 3 and 6, of which the geometry of the MF6- core mimics that of the corresponding hexafluoride anion and the F-2 dimers are kept in a bound state by polarizing forces. In these cases, the electron affinity is decreased by tenths of eV with respect to the electron affinity of the core hexafluorides due to a confinement of the extra electron by the F-2 environment.
机译：采用双重检查法，交替使用纯密度泛函方法和混合密度泛函方法，对Sc到Zn的中性和阴离子四氟和六氟系列3d金属原子的基态进行了分配。经证实，除TiF4外，所有这些中性氟化物均为超卤素。六氟化物的电子亲和力始终高于四氟化物的电子亲和力，这与在大量电负性配体上的额外电子离域的超热原概念一致。在寻找具有更高电子亲和力的单核氟化物时，我们考虑了M（F-2）（6）（）和M（F-3）（6）（）系列，其中M=Sc-Zn。我们发现，这两个系列中优化的几何结构可以描述为MF6--k（F-2），k=3和6，其中MF6-核的几何结构与相应六氟阴离子的几何结构相似，F-2二聚体通过极化力保持在束缚态。在这些情况下，由于F-2环境对额外电子的限制，相对于核心六氟化物的电子亲和力，电子亲和力降低了十分之一eV。

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