Structural Design and Properties of Superhalogen Anions LiCaX4-(X = Cl,Br)
Superhalogens are superatomic branches extended based on the concept of clusters,and their unique physicochemi-cal properties make them shine in many fields beyond traditional halogens.Superhalogens can also be used to build compounds with special properties to help develop new materials.In this paper,heteronuclear anion LiCaX4-(X = Cl,Br)system was designed.Using the mp2/6-311+g(3df)algorithm,geometric structure characteristics,stability and vertical electron detachment energy of these an-ions were obtained.These data confirm that the designed anion system is belong to superhalogen anion.It is found that the vertical electron detachment energies of these anions can be affected by geometry,ligand species,central atom species,and the distribution of extralelectron.
hetero-binuclear superhalogenvertical electron detachment energythe extra electron distribution
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