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Updated: Mar 28, 2026

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
Ab initio calculations as a quantitative tool in the inelastic neutron scattering study of a single-molecule magnet
Michele Vonci1, Marcus J Giansiracusa1, Robert W Gable1
1School of Chemistry, University of Melbourne, VIC, 3010, Australia. c.boskovic@unimelb.edu.au asoncini@unimelb.edu.au.
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.
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