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

Michele Vonci, Marcus J. Giansiracusa, Robert W. Gable, Willem Van Den Heuvel, Kay Latham, Boujemaa Moubaraki, Keith S. Murray, Dehong Yu, Richard A. Mole, Alessandro Soncini, Colette Boskovic

    Research output: Contribution to journalArticlepeer-review

    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.

    Original languageEnglish
    Pages (from-to)2091-2094
    Number of pages4
    JournalChemical Communications
    Volume52
    Issue number10
    DOIs
    Publication statusPublished - 3 Dec 2015

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