关键词: 超卤素阴离子, 异双核, 非金属核, 垂直电子脱附能, 理论计算

Abstract: Based on the unique chemical properties and broad application prospects of high electron affinity (EA) of superhalogens, we constructed a hetero-binuclear superhalogen anions MXO^-₄(M=Be,Mg,Ca; X=N,P) with alkaline earth metals (Be,Mg,Ca) and pnictogen nonmetals (N,P) as central atoms, and oxygen atoms as ligands, and studied its geometric structures, relative stabilities, and vertical detachment energies (VDE) through theoretical calculations. The results show that the MXO^-₄ can be classified into four geometric configurations containing zero, one, two or three bridged oxygen atoms (0,1,2,3), with structure 2 having the highest VDE values, and structure 0 having the lowest VDE values. The radius and type of central atoms significantly influence the VDE values, the smaller radii of the metal central atom M, the greater the electronegativity of the nonmetal central atom X, and the higher the VDE value of the anions.

Key words:  , superhalogen anion, hetero-binuclear, nonmetal nuclear, vertical detachment energy, theoretical calculation