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

Vonci, M, Giansiracusa, M, Gable, R, Van den Heuvel, W, Latham, K, Moubaraki, B, Murray, K, Yu, D, Mole, R, Soncini, A and Boskovic, C 2016, 'Ab initio calculations as a quantitative tool in the inelastic neutron scattering study of a single-molecule magnet analogue', Chemical Communications, vol. 52, no. 10, pp. 2091-2094.


Document type: Journal Article
Collection: Journal Articles

Title Ab initio calculations as a quantitative tool in the inelastic neutron scattering study of a single-molecule magnet analogue
Author(s) Vonci, M
Giansiracusa, M
Gable, R
Van den Heuvel, W
Latham, K
Moubaraki, B
Murray, K
Yu, D
Mole, R
Soncini, A
Boskovic, C
Year 2016
Journal name Chemical Communications
Volume number 52
Issue number 10
Start page 2091
End page 2094
Total pages 4
Publisher Royal Society of Chemistry
Abstract Ab initio calculations carried out on the Tb analogue of the single-molecule magnet family Na-9[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.
Subject Macromolecular and Materials Chemistry not elsewhere classified
Keyword(s) Rational design
Ion magnets
Complexes
Elements
DOI - identifier 10.1039/c5cc07541f
Copyright notice © The Royal Society of Chemistry 2016
ISSN 1359-7345
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