Theoretical investigations on the superhalogen properties and interaction of PdOn (n = 1–5) species

摘要: Density functional calculations on the ground state geometries and stabilities of PdOn species (n = 1–5) are performed in neutral as well anionic forms. Calculations reveal that Pd can bind stably with four O atoms indicating maximum oxidation high +8. The electron affinities suggest these behave superhalogens for n ≥ 2. large along stability their anions point toward synthesis new class compounds having unusual oxidizing capabilities. This possibility is explored by considering interaction PdO2 superhalogen Ca atom which forms a stable CaPdO2 complex. In this complex, unit closely mimics behavior when compared CaO molecule. © 2013 Wiley Periodicals, Inc.