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By applying a genetic algorithm in a cascade approach of increasing accuracy,we calculate the composition and structure of MgMOx clusters at realistictemperatures and oxygen pressures. The stable and metastable systems areidentified by ab initio atomistic thermodynamics. We find that small clusters(M <= 5) are in thermodynamic equilibrium when x > M. The non-stoichiometricclusters exhibit peculiar magnetic behavior, suggesting the possibility oftuning magnetic properties by changing environmental pressure and temperatureconditions. Furthermore, we show that density-functional theory (DFT) with ahybrid exchange-correlation (xc) functional is needed for predicting accuratephase diagrams of metal-oxide clusters. Neither a (sophisticated) force fieldnor DFT with (semi)local xc functionals are sufficient for even a qualitativeprediction.

Stability and metastability of clusters in a reactive atmosphere: theoretical evidence for unexpected stoichiometries of MgMOx