Metal–metal interactions in an open d-shell system with cuprite structure
The formation of directional metal-metal interactions and multicenter bonds is for the first time revealed in a cuprite structure of Pd<sub>2</sub>O with a partially open d shell employing Density Functional Theory with evolutionary algorithms for crystal structure prediction. Two Pd<sub>2</sub>O forms, featuring arrays of parallel zigzag Pd chains and a 2D network of corner-shared Pd<sub>4</sub> 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.
Authors
- Diana Fabušová
- Kamil Tokár (ORCID: https://orcid.org/0000-0001-6415-1375)
- Mariana Derzsi (ORCID: https://orcid.org/0000-0002-4404-0392)
Institutions
- Slovak University of Technology in Bratislava (SK)
- University of Trnava (SK)
- Institute of Chemistry of the Slovak Academy of Sciences (SK)
- Slovak Academy of Sciences (SK)
- Institute of Physics of the Slovak Academy of Sciences (SK)
Publication Details
- Journal
- Chemical Communications
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5cc01847a
- Primary Topic
- Metallurgical Processes and Thermodynamics
- Type
- article
- Field-Weighted Citation Impact
- 0.00