Ab initio calculations as a quantitative tool in the inelastic neutron scattering study of a single-molecule magnet analogue

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dc.contributor.authorVonci, Men_AU
dc.contributor.authorGiansiracusa, MJen_AU
dc.contributor.authorGable, RWen_AU
dc.contributor.authorVan den Heuvel, Wen_AU
dc.contributor.authorLatham, Ken_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.accessioned2025-03-11T07:43:21Zen_AU
dc.date.available2025-03-11T07:43:21Zen_AU
dc.date.issued2016-02-04en_AU
dc.date.statistics2024-11-20en_AU
dc.description.abstractAb initio calculations carried out on the Tb analogue of the single-molecule magnet family Na9[Ln(W5O18)2] (Ln = Nd, Gd, Ho and Er) have allowed interpretation of the inelastic neutron scattering spectra. The combined experimental and theoretical approach sheds new light on the sensitivity of the electronic structure of the Tb(III) ground and excited states to small structural distortions from axial symmetry, thus revealing the subtle relationship between molecular geometry and magnetic properties of the two isostructural species that comprise the sample. © The Royal Society of Chemistry 2016.en_AU
dc.format.mediumPrinten_AU
dc.identifier.citationVonci, M., Giansiracusa, M. J., Gable, R. W., Van den Heuvel, W., Latham, K., Moubaraki, B., Murray, K. S., Yu, D., Mole, R. A., Soncini, A., & Boskovic, C. (2016). Ab initio calculations as a quantitative tool in the inelastic neutron scattering study of a single-molecule magnet analogue [10.1039/C5CC07541F]. Chemical Communications, 52(10), 2091-2094. doi:10.1039/C5CC07541Fen_AU
dc.identifier.issn1359-7345en_AU
dc.identifier.issn1364-548Xen_AU
dc.identifier.issue10en_AU
dc.identifier.journaltitleChemical Communicationsen_AU
dc.identifier.pagination2091-2094en_AU
dc.identifier.urihttps://doi.org/10.1039/c5cc07541fen_AU
dc.identifier.urihttps://apo.ansto.gov.au/handle/10238/16046en_AU
dc.identifier.volume52en_AU
dc.languageEnglishen_AU
dc.language.isoenen_AU
dc.publisherRoyal Society of Chemistry (RSC)en_AU
dc.subjectNeutron diffractionen_AU
dc.subjectMoleculesen_AU
dc.subjectMagnetsen_AU
dc.subjectTerbiumen_AU
dc.subjectSodiumen_AU
dc.subjectNeodymiumen_AU
dc.subjectGadoliniumen_AU
dc.subjectHolmiumen_AU
dc.subjectErbiumen_AU
dc.subjectElectronic structureen_AU
dc.subjectMagnetic propertiesen_AU
dc.titleAb initio calculations as a quantitative tool in the inelastic neutron scattering study of a single-molecule magnet analogueen_AU
dc.typeJournal Articleen_AU
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