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

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TitleAb initio calculations as a quantitative tool in the inelastic neutron scattering study of a single-molecule magnet analogue
Publication TypeJournal Article
Year of Publication2016
AuthorsVonci, M, Giansiracusa, MJ, Gable, RW, Van den Heuvel, W, Latham, K, Moubaraki, B, Murray, KS, Yu, D, Mole, RA, Soncini, A, Boskovic, C
JournalChemical Communications
Volume52
Issue10
Pagination2091-2094
Abstract
Ab 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.
DOI10.1039/c5cc07541f
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