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

Baldovi, J., & Kondinski, A. (2018). Exploring High-Symmetry Lanthanide-Functionalized Polyoxopalladates as Building Blocks for Quantum Computing. Inorganics, 6(4): 101. doi:10.3390/inorganics6040101.

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inorganics-06-00101.pdf (Verlagsversion), 2MB
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This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license.
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© by the authors. Licensee MDPI, Basel, Switzerland.

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https://dx.doi.org/10.3390/inorganics6040101 (Verlagsversion)
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 Urheber:
Baldovi, J.1, Autor           
Kondinski, A.2, Autor
Affiliations:
1Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
2Department of Chemistry, KU Leuven, ou_persistent22              

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Schlagwörter: lanthanides; single-ion magnets; spin qubits; polyoxopalladates; density functional theory
 Zusammenfassung: 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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Sprache(n): eng - English
 Datum: 2018-06-222018-09-182018-09-21
 Publikationsstatus: Online veröffentlicht
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 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.3390/inorganics6040101
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Projektname : Funding: J.J.B. thanks the EU for a Marie Curie Fellowship (H2020-MSCA-IF-2016-751047). A.K. thanks Research Foundation Flanders (FWO) for the postdoctoral research grant (166497/12Y9218N LV 5457). This publication was also made possible through funding support of the KU Leuven Fund for Fair Open Access.
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Titel: Inorganics
Genre der Quelle: Zeitschrift
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Ort, Verlag, Ausgabe: Basel, Switzerland : MDPI
Seiten: - Band / Heft: 6 (4) Artikelnummer: 101 Start- / Endseite: - Identifikator: ISSN: 2304-6740
CoNE: https://pure.mpg.de/cone/journals/resource/2304-6740