Magnetic excitations in polyoxotungstate-supported lanthanoid single-molecule magnets: an inelastic neutron scattering and ab initio study

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dc.contributor.authorVonci, Men_AU
dc.contributor.authorGiansiracusa, MJen_AU
dc.contributor.authorVan den Heuvel, Wen_AU
dc.contributor.authorGable, RWen_AU
dc.contributor.authorMoubaraki, Ben_AU
dc.contributor.authorMurray, KSen_AU
dc.contributor.authorYu, DHen_AU
dc.contributor.authorMole, RAen_AU
dc.contributor.authorSoncini, Aen_AU
dc.contributor.authorBoskovic, Cen_AU
dc.date.accessioned2024-12-20T02:48:07Zen_AU
dc.date.available2024-12-20T02:48:07Zen_AU
dc.date.issued2016-01-03en_AU
dc.date.statistics2024-12-04en_AU
dc.description.abstractInelastic neutron scattering (INS) has been used to investigate the crystal field (CF) magnetic excitations of the analogs of the most representative lanthanoid-polyoxometalate single-molecule magnet family: Na9[Ln(W5O18)2] (Ln = Nd, Tb, Ho, Er). Ab initio complete active space self-consistent field/restricted active space state interaction calculations, extended also to the Dy analog, show good agreement with the experimentally determined low-lying CF levels, with accuracy better in most cases than that reported for approaches based only on simultaneous fitting to CF models of magnetic or spectroscopic data for isostructural Ln families. In this work we demonstrate the power of a combined spectroscopic and computational approach. Inelastic neutron scattering has provided direct access to CF levels, which together with the magnetometry data, were employed to benchmark the ab initio results. The ab initio determined wave functions corresponding to the CF levels were in turn employed to assign the INS transitions allowed by selection rules and interpret the observed relative intensities of the INS peaks. Ultimately, we have been able to establish the relationship between the wave function composition of the CF split LnIII ground multiplets and the experimentally measured magnetic and spectroscopic properties for the various analogs of the Na9[Ln(W5O18)2] family. © 2016 American Chemical Society.en_AU
dc.format.mediumPrint-Electronicen_AU
dc.identifier.citationVonci, M., Giansiracusa, M. J., Van den Heuvel, W., Gable, R. W., Moubaraki, B., Murray, K. S., Yu, D., Mole, R. A., Soncini, A., & Boskovic, C. (2017). Magnetic excitations in polyoxotungstate-supported lanthanoid single-molecule magnets: an inelastic neutron scattering and ab initio study. Inorganic Chemistry, 56(1), 378-394. doi:10.1021/acs.inorgchem.6b02312en_AU
dc.identifier.issn0020-1669en_AU
dc.identifier.issn1520-510Xen_AU
dc.identifier.issue1en_AU
dc.identifier.journaltitleInorganic Chemistryen_AU
dc.identifier.pagination378-394en_AU
dc.identifier.urihttps://doi.org/10.1021/acs.inorgchem.6b02312en_AU
dc.identifier.urihttps://apo.ansto.gov.au/handle/10238/15850en_AU
dc.identifier.volume56en_AU
dc.languageEnglishen_AU
dc.language.isoenen_AU
dc.publisherAmerican Chemical Societyen_AU
dc.subjectMagnetismen_AU
dc.subjectMoleculesen_AU
dc.subjectMagnetsen_AU
dc.subjectMagnetic propertiesen_AU
dc.subjectEnergyen_AU
dc.subjectIonsen_AU
dc.subjectWave functionsen_AU
dc.subjectScatteringen_AU
dc.subjectScatteringen_AU
dc.titleMagnetic excitations in polyoxotungstate-supported lanthanoid single-molecule magnets: an inelastic neutron scattering and ab initio studyen_AU
dc.typeJournal Articleen_AU
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