The magic oxide clusters M 9 O 6 (M ϭFe, Co, Ni) are found by using reactive laser vaporized cluster source. From the first-principles calculations, the possible equilibrium geometries for these three oxide clusters are determined to be a C 2v symmetry, where the skeleton composed of 9 metal atoms also has C 2v symmetry, different from the equilibrium structures of pure transition metal cluster M 9 . The O atoms are energetically more favorable to cap the triangle surfaces. In Fe 9 O 6 and Co 9 O 6 clusters, oxygen atoms are antiferromagnetically polarized while ferromagnetically polarized in the Ni 9 O 6 cluster, similar to the case of O atoms adsorbed on the reconstructed Ni͑110͒ surface. The magnetic behaviors are explained from electronic structures.
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