Affiliations: [a] Department of Physics, Govt. D. P.G. College, Dantewada, India | [b] Department of Physics, Lucknow University, Lucknow, India | [c] Department of Physics, Govt. K. P.G. College, Jagdalpur, India
Correspondence:
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Corresponding author: Apoorva Dwivedi, Department of Physics, Govt. K. P. G. College, Jagdalpur (Chhattisgarh), India. Tel.: +919893789445; [email protected]
Abstract: The present study deals with the interaction of yttrium (Y) with successive fluorine (F) atoms using density functional theory. Our investigation reveals that this interaction results in the increase in the electron affinities of YFn clusters, successively reaching a peak value of 9.17 eV for YF6. The dissociating energies of these complexes against fragmentation to F atom andF2 molecule indicate their stabilities. Thus, the valence of Y can exceed the nominal value of 3 at least in case of bonding with F atoms and YFn complexes belong to the class of superhalogens for n > 2 due to their higher electron affinities as compared to halogen. The possibilities of formation of dimer of YFn superhalogens and their interaction with sodium (Na) have beenexplored by considering YF4 which forms Na[YF4] complex by interacting with Na. The binding energy of this complex is larger than that of NaF suggesting that a new class of complex salts can be synthesized by reacting YFn superhalogens with appropriate metal.
Keywords: Yttrium fluorides, superhalogens, stability, HOMO-LUMO, density functional theory
