Quantum chemical investigation on structures and energetics of Tungsten Fluoride (WF $_{\boldsymbol {n}}^{~\boldsymbol {q}}$ ) species (q = 0, ±1; n < 6)

Abstract

The present work deals with a systematic study on WF n species using ab initio density functional method. The geometrical features related to the equilibrium structures of WF n species up to n = 5 are highlighted and the effect of addition as well as removal of an electron is discussed. The chemical stability of these species is discussed by calculating their HOMO-LUMO energy gap and binding energy per atom. The frontier molecular orbital surfaces are also analyzed. The energy based electronic properties such as ionization potential, electron affinity, absolute electronegativity and chemical hardness are also evaluated which provide insights into chemical reactivity of these species. Density functional theory calculations show that the ionization potential (IP) and electron affinity (EA) of tungsten fluorides (WF n ) change remarakably with the increase in F atoms which explains the variation in their chemical reactivity.