Journal article
Magnetic Excitations in Polyoxotungstate-Supported Lanthanoid Single-Molecule Magnets: An Inelastic Neutron Scattering and ab Initio Study
Michele Vonci, Marcus J Giansiracusa, Willem Van den Heuvel, Robert W Gable, Boujemaa Moubaraki, Keith S Murray, Dehong Yu, Richard A Mole, Alessandro Soncini, Colette Boskovic
Inorganic Chemistry | American Chemical Society | Published : 2017
Abstract
Inelastic 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 s..
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Funding Acknowledgements
We thank the Australian Research Council for financial support to C.B., K.S.M., and A.S. We thank the Bragg Institute, ANSTO, for access to neutron scattering facilities and for providing technical support for the INS measurements, in particular, Dr. K. Rule for preliminary INS measurements on the TAIPAN triple-axis spectrometer. We thank the staff of the National Deuteration Facility, ANSTO, in particular, Dr. T. Darwish and Dr. A. Leung, for useful suggestions and technical support in the deuteration of specimens for INS. M.V. and M.J.G. thank AINSE for a Postgraduate Research Award and an Honours Scholarship, respectively. W.V.d.H. thanks the University of Melbourne for a McKenzie Postdoctoral Fellowship. M.V. thanks Dr. C. Ritchie for useful discussions about polyoxometalate chemistry. Ab initio calculations were supported by use of the University of Melbourne node of NeCTAR Research Cloud computing infrastructure, a collaborative Australian research platform supported by the National Collaborative Research Infrastructure Strategy.