Density functional theory reveals thermodynamically stable Pd2O forms, suggesting unique metal-metal interactions.
The formation of directional metal-metal interactions and multicenter bonds is for the first time revealed in a cuprite structure of Pd2O with a partially open d shell employing Density Functional Theory with evolutionary algorithms for crystal structure prediction. Two Pd2O forms, featuring arrays of parallel zigzag Pd chains and a 2D network of corner-shared Pd4 clusters, respectively, with appreciable thermodynamic stability, are predicted to compete for the ground state structure. This study presents the first detailed description of Pd(I)-Pd(I) bonding in an inorganic compound.
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Fabušová et al. (2025) studied this question.
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