Computational investigation of LiF containing hypersalts

This study explores the design of possible hypersalts starting from the hyperhalogen Li₃F₄ plus a Li atom and the hyperalkali Li₄F₃ plus a F atom. The investigation uses a multistep composite computational job that follows the same setup of the CBS-QB3 method, and uses B3LYP in combination with the CBSB7 + basis set for geometry optimizations. Adiabatic ionization energies (AIE), adiabatic electron affinities (AEA), HOMO-LUMO energy gaps, and NBO's are calculated for each presented species. Results confirm that the newly constructed hyperalkalis Li₄F₃, which has two isomers A and B, result in even lower AIE (3.83 eV and 3.65 eV for hyperalkali A and B, respectively) than the starting superalkali Li₂F. The study also confirms the structures for the designed hyperhalogens Li₃F₄ (two isomers A and B) with higher AEA (7.70 eV and 5.63 eV for hyperhalogen A and B, respectively) than the superhalogen LiF₂ building block. Hyperhalogens A and B in combination with a Li atom and hyperalkali A and B in combination with a F atom are used to create hypersalts. This yields three possible hypersalts A, B(C), and D with the formula Li₄F₄. Hypersalt A has the larger binding energy for dissociation into neutral fragments equal to 7.82 eV. Hypersalt C has the lower binding energy for dissociation into neutrals of 7.17 eV and hypersalt D the larger binding energy for dissociation into ions.