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J Phys Chem A ; 125(20): 4409-4419, 2021 May 27.
Artigo em Inglês | MEDLINE | ID: mdl-33979167

RESUMO

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(F2)6- and M(F3)6- series where M = Sc-Zn. We found that the optimized geometrical structures in both series may be described as MF6-- k(F2), k = 3 and 6, of which the geometry of the MF6- core mimics that of the corresponding hexafluoride anion and the F2 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 F2 environment.

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