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For the reference system, bare Ni 6 , we calculated two stable octahedron-like isomers in D 3d and C s symmetry, each with eight unpaired electrons. The latter structure features a broken Ni–Ni bond. We determined only few stable locations of the impurity atoms H, C, or O at the cluster Ni 6 . The binding energies of these impurities to Ni 6 increase from 305kJ/mol...
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