Exploring High-Symmetry Lanthanide-Functionalized Polyoxopalladates as Building Blocks for Quantum Computing

Inorganics, 6, 101 (2018)

Exploring High-Symmetry Lanthanide-Functionalized Polyoxopalladates as Building Blocks for Quantum Computing

José J. Baldoví,* A. Kondinski*

The structural, electronic, and magnetochemical properties of the star-shaped polyoxopalladate [Pd15O10(SeO3)10]10− (POPd) and its lanthanide-functionalized derivatives have been investigated on the basis of density functional theory, followed by a ligand field analysis using the Radial Effective Charge (REC) model. Our study predicts that heteroPOPd is a robust cryptand that enforces D5h symmetry around the encapsulated Ln3+ centers. This rigid coordination environment favors an interesting potential magnetic behavior in the Er and Ho derivatives, and the presence of a cavity in the structure suggests an effective insulation of the electronic system from the lattice phonons, which may be of interest for molecular spintronics and quantum computing applications.

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http://dx.doi.org/doi:10.3390/inorganics6040101

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