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

Autor:	José J. Baldoví, Aleksandar Kondinski
Jazyk:	angličtina
Rok vydání:	2018
Předmět:	lanthanides single-ion magnets spin qubits polyoxopalladates density functional theory Inorganic chemistry QD146-197
Zdroj:	Inorganics, Vol 6, Iss 4, p 101 (2018)
Druh dokumentu:	article
ISSN:	2304-6740
DOI:	10.3390/inorganics6040101
Popis:	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.
Databáze:	Directory of Open Access Journals
Externí odkaz:	https://doaj.org/article/8914f6737fab4fbda6576f6a5d078e15 Zobrazit plný text záznamu View record in DOAJ Plný text ve formátu PDF Plný text ve formátu HTML
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