
pmid: 40455007
Planar tetracoordinate fluorine (ptF) species are rare and exotic due to the extreme electronegativity of fluorine. Herein, a ptF species is predicted in the binary Li4F4− and Na4F4− clusters. The global minimum of the clusters features C2v geometry and are stabilized by significant electrostatic interaction. Moreover, multicenter ionic bonds also play a vital role in the stability of the planar C2v geometry. The present study establishes the first example of ptF center in binary alkali halide cluster.
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