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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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Item Permalink: http://hdl.handle.net/21.11116/0000-0002-44F3-F Version Permalink: http://hdl.handle.net/21.11116/0000-0004-AA91-8
Genre: Journal Article

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inorganics-06-00101.pdf (Publisher version), 2MB
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https://dx.doi.org/10.3390/inorganics6040101 (Publisher version)
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 Creators:
Baldovi, J.1, Author              
Kondinski, A.2, Author
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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Free keywords: lanthanides; single-ion magnets; spin qubits; polyoxopalladates; density functional theory
 Abstract: 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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Language(s): eng - English
 Dates: 2018-06-222018-09-182018-09-21
 Publication Status: Published online
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.3390/inorganics6040101
 Degree: -

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Project name : 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.
Grant ID : 751047
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

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Title: Inorganics
Source Genre: Journal
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Publ. Info: Basel, Switzerland : MDPI
Pages: - Volume / Issue: 6 (4) Sequence Number: 101 Start / End Page: - Identifier: ISSN: 2304-6740
CoNE: https://pure.mpg.de/cone/journals/resource/2304-6740