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Density functional theory (DFT) calculations with relativistic spin–orbit (SO) effect are performed to exohedral Au–C 60 and Au 2 –C 60 –Au 2 complexes. The optimal interaction patterns are identified. SO effect tends to enhance the Au–C 60 interaction and depends on both Au–C distance and Au–C bonding. However, inclusion of SO effect has only limited impact...
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