Abstract: Superhalogen clusters exhibit higher electron affinity (EA) than halogen element, and strong oxidation and reactive activity, which are widely used in material modification and synthesis of new materials. Previous research works have recognized BO2 cluster as a superhalogen cluster. Based on the structure of BO2 cluster, theoretical calculation method of B3LYP/6-311+g(3df) according to the density functional theory was employed to study the geometrical structure, charge distribution, frontier orbital distribution, magnetic properties and superhalogen properties of the newly designed cluster molecules, BxSy, BxSey (x=1,2, y=1—6). It could be found from the results that the BS2,B2S5,B2Se4,B2Se5 all showed the electron affinity higher than 3.6 eV (Cl), which illustrated that these cluster structures belonged to novel superhalogen clusters. These research findings are expected to provide theoretical basis for the synthesis of superhalogen cluster experimentally.
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