Theoretical studies on the interaction of PdO3 superhalogen with Ca atom
نویسندگان
چکیده
Superhalogens may interact with appropriate metal atoms to form complex compounds. In the present study, this idea is demonstrated by considering the interaction of PdO3 ‘superhalogen’ with Ca atom which leads to the formation of complex CaPdO3. DFT and QTAIM approaches are employed to estimate the nature and strength of interaction. We have revealed this interaction as ionic and very similar to that in traditional ionic compound, CaO. The HOMO-LUMO gap and binding energy of CaPdO3 complex is comparable to that of CaO. Thus, it may be possible to form a new series of compounds using PdO3 superhalogen as building blocks.
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