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Structures of mono-metallofullerenes M@C80 (M=Ca, Sr, and Ba) that separated in early experiment are determined owning the C2v(31920)-C80 cage. The change rule of properties for M@C80 (M=Ca, Sr, and Ba) influenced by different inner metal are discussed. As the trapped metal changes from calcium to barium, performance of thermodynamic stabilities for M@C2v(31920)-C80, M@C2v(31922)-C80, and M@D5h(31923)-C...
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