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Issue 10, 2016
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Ab initio calculations as a quantitative tool in the inelastic neutron scattering study of a single-molecule magnet analogue

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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.

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

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Publication details

The article was received on 09 Sep 2015, accepted on 03 Dec 2015 and first published on 03 Dec 2015


Article type: Communication
DOI: 10.1039/C5CC07541F
Citation: Chem. Commun., 2016,52, 2091-2094
  • Open access: Creative Commons BY-NC license
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    Ab initio calculations as a quantitative tool in the inelastic neutron scattering study of a single-molecule magnet analogue

    M. Vonci, M. J. Giansiracusa, R. W. Gable, W. Van den Heuvel, K. Latham, B. Moubaraki, K. S. Murray, D. Yu, R. A. Mole, A. Soncini and C. Boskovic, Chem. Commun., 2016, 52, 2091
    DOI: 10.1039/C5CC07541F

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