A quantum chemical study of YF n nano clusters – An investigation of superhalogen properties

Abstract

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 YF_n 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 YF_n 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 YF_n 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 YF_n superhalogens with appropriate metal.