Project

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Correlation between Chemical and Magnetic Properties in Metal Organic Frameworks

Applicant Scatena Rebecca
Number 188253
Funding scheme Early Postdoc.Mobility
Research institution Clarendon Laboratory Department of Physics University of Oxford
Institution of higher education Institution abroad - IACH
Main discipline Physical Chemistry
Start/End 01.04.2020 - 30.09.2021
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All Disciplines (2)

Discipline
Physical Chemistry
Condensed Matter Physics

Keywords (7)

material engineering; charge density; quantum magnets; MOF; spintronics; magnetism; coordination polymers

Lay Summary (Italian)

Lead
Korrelation zwischen chemischen und magnetischen Eigenschaften in KoordinationspolymerenCorrélation entre les propriétés chimiques et magnétiques dans les polymères de coordinationCorrelazione tra proprietà chimiche e magnetiche in polimeri di coordinazioneCorrelation between chemical and magnetic properties in metal organic frameworks
Lay summary

I polimeri di coordinazione sono materiali costruiti attraverso la combinazione periodica e ordinata di parti organiche e inorganiche. Questi materiali sono stati introdotti circa 30 anni fa e permettono di superare una serie di limiti propri dei materiali puramente organici, come la stabilità, mentre ne mantengono la loro versatilità e virtualmente infinita variabilità. Inoltre, è possibile accedere a nuove proprietà e fenomeni fisici grazie alle specifiche generate dall’unione di componenti organiche ed inorganiche. Essendo materiali relativamente nuovi e generabili in infinite combinazioni di composizione e struttura il loro potenziale per applicazioni non è che ai suoi albori. Infatti, risulta impossibile affrontare lo sviluppo di nuovi polimeri di coordinazione con metodi classici, come chimica combinatoria, oltre alla sistematica e completa caratterizzazione delle loro proprietà. Tale approccio comporterebbe un infinito carico di lavoro, oltre a nessuna garanzia sul perseguimento ed ottenimento di materiali funzionali.

L’obiettivo della nostra ricerca consiste nel contribuire alla conoscenza delle relazioni che esistono tra struttura e proprietà permettendo lo sviluppo di algoritmi per la selezione e progettazione di polimeri di coordinazione funzionali. In particolare, ci concentreremo sullo studio delle proprietà magnetiche di materiali modello separando le proprietà macroscopiche osservate in termini di unità costituenti e di interazioni tra le parti. In questo modo, il materiale può essere decomposto nei suoi singoli contributi e l’informazione trasferita su sistemi parenti più complessi, predicendone le proprietà. Soprattutto, queste informazioni possono essere utilizzate per progettare materiali con componenti in grado di esaltarne le caratteristiche finali desiderate.

I casi selezionati per questa ricerca permettono di studiare ed estendere la conoscenza sui fattori che determinano le diverse tipologie di materiali magnetici, siano essi ferromagnetici o antiferromagnetici, per le quali ad oggi esistono solamente grossolane regole empiriche. Inoltre, possiamo esplorare il ruolo dei legami chimici sull’attivazione di interazioni magnetiche più efficaci che permettano l’uso di questi materiali in condizioni di temperatura più prossime a quelle ambiente.

Direct link to Lay Summary Last update: 09.07.2019

Responsible applicant and co-applicants

Publications

Publication
Pressure-induced Jahn–Teller switch in the homoleptic hybrid perovskite [(CH 3 ) 2 NH 2 ]Cu(HCOO) 3 : orbital reordering by unconventional degrees of freedom
Scatena Rebecca, Andrzejewski Michał, Johnson Roger D., Macchi Piero (2021), Pressure-induced Jahn–Teller switch in the homoleptic hybrid perovskite [(CH 3 ) 2 NH 2 ]Cu(HCOO) 3 : orbital reordering by unconventional degrees of freedom, in Journal of Materials Chemistry C, 9(25), 8051-8056.
Magnetic ground state of the one-dimensional ferromagnetic chain compounds M(NCS)2(thiourea)2 ( M=Ni,Co )
Curley S. P. M., Scatena R., Williams R. C., Goddard P. A., Macchi P., Hicken T. J., Lancaster T., Xiao F., Blundell S. J., Zapf V., Eckert J. C., Krenkel E. H., Villa J. A., Rhodehouse M. L., Manson J. L. (2021), Magnetic ground state of the one-dimensional ferromagnetic chain compounds M(NCS)2(thiourea)2 ( M=Ni,Co ), in Physical Review Materials, 5(3), 034401-034401.
Formate-mediated magnetic superexchange in the model hybrid perovskite [(CH 3 ) 2 NH 2 ]Cu(HCOO) 3
Scatena Rebecca, Johnson Roger D., Manuel Pascal, Macchi Piero (2020), Formate-mediated magnetic superexchange in the model hybrid perovskite [(CH 3 ) 2 NH 2 ]Cu(HCOO) 3, in Journal of Materials Chemistry C, 8(37), 12840-12847.

Collaboration

Group / person Country
Types of collaboration
Piero Macchi's Group/Polytechnic of Milan Italy (Europe)
- in-depth/constructive exchanges on approaches, methods or results
- Publication
Jamie L. Manson's Group/Eastern Washington University United States of America (North America)
- in-depth/constructive exchanges on approaches, methods or results
- Publication
Alexei A. Belik's Group/National Institute for Materials Science (NIMS) Japan (Asia)
- in-depth/constructive exchanges on approaches, methods or results
Paul Goddard's Group/University of Warwick Great Britain and Northern Ireland (Europe)
- in-depth/constructive exchanges on approaches, methods or results
- Publication

Scientific events

Active participation

Title Type of contribution Title of article or contribution Date Place Persons involved
XLIX Meeting of the Italian Crystallographic Association Talk given at a conference Charge and Spin Density based Properties of Materials 06.09.2021 online, Italy Scatena Rebecca;
Twenty-Fifth Congress and General Assembly of the International Union of Crystallography Talk given at a conference Formate-mediated Magnetic Superexchange in the Model Hybrid Perovskite [(CH3)2NH2]Cu(HCOO)3: Applicability criteria for the GKA rules 14.08.2021 online, Czech Republic Scatena Rebecca;
Complex Quantum Materials - Isle of Skye Meeting 2021 Talk given at a conference Magnetic superexchange mechanism and pressure-induced orbital reordering in the model hybrid perovskite [(CH3)2NH2]Cu(HCOO)3 27.06.2021 Isle of Skye, Great Britain and Northern Ireland Scatena Rebecca;
14th High Pressure Diffraction Workshop in Poznan - Frolic Goats Talk given at a conference Pressure-induced Jahn-Teller Switch by Unconventional Degrees of Freedom in the Homoleptic Hybrid Perovskite [(CH3)2NH2]Cu(HCOO)3: Implications for the Magnetic Structure 20.04.2021 online, Poland Scatena Rebecca;
CCG Autumn Meeting 2020 - British Crystallographic Association Event Talk given at a conference Formate mediated Magnetic Superexchange in the Model Hybrid Perovskite [(CH3)2NH2]Cu(HCO)3 18.11.2020 online, Great Britain and Northern Ireland Scatena Rebecca;
GCIATHOME 2020 - Italian Young Crystallographers Event Talk given at a conference Formate mediated Magnetic Superexchange in the Model Hybrid Perovskite [(CH)3)2NH2]Cu(HCOO)3 28.09.2020 online, Italy Scatena Rebecca;
Quantum Crystallography Online Meeting 2020 Poster Formate mediated Magnetic Superexchange in the Model Hybrid Perovskite [(CH3)2NH2]Cu(HCOO)3 27.08.2020 online, France Scatena Rebecca;


Abstract

Metal Organic Frameworks (MOFs) represent an ideal platforms for the investigation of structure/property relationship since they are based on molecular building blocks whose physical and chemical properties are, to some extent, retained in the full material. These materials are promising candidate for applications in spintronics. By characterizing and correlating magnetic and electronic/structural properties of the archetypical MOF {[Cu(HCOO)3]H2N(CH3)2}n, a series of isoreticular MOFs, and MOFs built using the pyrazine-2,3-dicarboxylate ligand, we aim to address I) the super-exchange mechanism employed by bridging carboxylate groups and topologically equivalent ligands, II) how antisymmetric magnetic interactions in carboxylate groups are modified by application of an external magnetic field, and III) the introduction of pi-delocalized electron systems to create new super-exchange mechanisms in pyrazine-like ligands, which could lead to 10 times larger magnetic interactions. Materials synthesis will be performed via one-pot solvothermal synthesis. High-resolution single crystal X-ray diffraction is used for the determination of microstructure and the electronic properties, whereas the characterization of the magnetic properties of MOFs will primarily involve measurements of magnetic susceptibility, magnetization, heat capacity, and elastic neutron scattering. The extensive characterization of these materials is representative of a full class of MOFs sharing one or more molecular building blocks. We expect to define criteria for the selection of more efficient molecular building blocks to build-up specific customized magnetic networks and allow operation in non-cryogenic conditions. In addition, charge density-based methodologies can be further validated for the design of functional materials for more general applications.
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