Theoretical study of a family of lanthanoid-dioxolene single- molecule magnets

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dc.contributor.authorCalvello, Sen_AU
dc.contributor.authorSoncini, Aen_AU
dc.contributor.authorAtkin, Aen_AU
dc.contributor.authorMole, RAen_AU
dc.contributor.authorBoskovic, Cen_AU
dc.date.accessioned2024-09-24T02:05:12Zen_AU
dc.date.available2024-09-24T02:05:12Zen_AU
dc.date.issued2018-11-19en_AU
dc.date.statistics2023-02-24en_AU
dc.description.abstractLanthanoid Single-Molecule Magnets (SMMs) are molecular materials that exhibit slow relaxation of the magnetization of molecular origin, thus making them promising targets for the development of spintronic devices and molecular memories. Since the electronic and magnetic properties of lanthanoid-based SMMs are strongly dependent on the characteristics of the electrostatic crystal field induced by the ligands on the lanthanoid ion, a thorough understanding of such magnetostructural correlations is crucial to develop molecules displaying SMM behaviour at sufficiently high temperatures to warrant commercial applications. For this reason, ab initio calculations have proven to be valuable tools to elucidate the details of the electronic structure of SMMs and improve the understanding of their effect on magnetic properties and relaxation mechanisms. In this work, we have performed a set of ab initio calculations on the family of molecules [Ln(bpy)2(Cl4Cat)(Cl4CatH)(MeOH)] (Ln = Tb, Dy, Ho), employing the CASSCF/RASSI-SO method, and we have compared the predicted electronic and magnetic properties with the experimental data. These molecules, recently synthesized, are expected to display SMM behavior due of their structural similarity to other SMMs previously described in literature, with their low-lying energy spectrum determined with Inelastic Neutron Scattering (INS) for Ln = Tb, Ho. We show that there is a good agreement between computational and experimental results, thus confirming the validity of theoretical predictions of electronic and magnetic properties of lanthanoid-based SMMs. © The Authors.en_AU
dc.identifier.citationCalvello, S., Soncini A., Atkin, A., Mole, R., & Boskovic, C. (2018). Theoretical study of a family of lanthanoid-dioxolene single- molecule magnets. Paper presented to the ANBUG-AINSE Neutron Scattering Symposium, AANSS 2018, Monday 19 November 2018 - Wednesday 21 November 2018, AINSE Conference Centre New Illawarra Road Lucas Heights NSW 2234, Australia. (pp. 2). Retrieved from: https://events01.synchrotron.org.au/event/84/timetable/#20181119.detaileden_AU
dc.identifier.conferenceenddate2018-11-21en_AU
dc.identifier.conferencenameANBUG-AINSE Neutron Scattering Symposium, AANSS 2018en_AU
dc.identifier.conferenceplaceSydney, Australiaen_AU
dc.identifier.conferencestartdate2018-11-19en_AU
dc.identifier.pagination2en_AU
dc.identifier.urihttps://events01.synchrotron.org.au/event/84/timetable/#20181119.detaileden_AU
dc.identifier.urihttps://apo.ansto.gov.au/handle/10238/15693en_AU
dc.language.isoenen_AU
dc.publisherAustralian Institute of Nuclear Science and Engineering (AINSE)en_AU
dc.subjectRare earthsen_AU
dc.subjectMagnetsen_AU
dc.subjectScatteringen_AU
dc.subjectMaterialsen_AU
dc.subjectCrystalsen_AU
dc.subjectMoleculesen_AU
dc.subjectInelastic scatteringen_AU
dc.titleTheoretical study of a family of lanthanoid-dioxolene single- molecule magnetsen_AU
dc.typeConference Abstracten_AU
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