Metal-metal interactions in an open d-shell system with cuprite structure
Diana Fabušová1, Mariana Derzsi1, Kamil Tokár1,2
1Advanced Technologies Research Institute, Faculty of Materials Science and Technology in Trnava, Slovak University of Technology in Bratislava, J. Bottu 25, Trnava, 917 24, Slovakia. mariana.derzsi@stuba.sk.
Abstract:
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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