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

doi:10.1039/c5cc07541f

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

School of Chemistry

Research output: Contribution to journal › Article › Research › peer-review

29 Citations (Scopus)

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 language	English
Pages (from-to)	2091 - 2094
Number of pages	4
Journal	Chemical Communications
Volume	52
Issue number	10
DOIs	https://doi.org/10.1039/c5cc07541f
Publication status	Published - 2016

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

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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language = "English",

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T1 - Ab initio calculations as a quantitative tool in the inelastic neutron scattering study of a single-molecule magnet analogue

AU - Vonci, Michele

AU - Giansiracusa, Marcus J

AU - Gable, Robert W

AU - Heuvel, Willem Van den

AU - Latham, Kay

AU - Moubaraki, Boujemaa

AU - Murray, Keith S

AU - Yu, Dehong

AU - Mole, Richard A

AU - Soncini, Alessandro

AU - Boskovic, Colette

PY - 2016

Y1 - 2016

N2 - 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.

AB - 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.

UR - http://pubs.rsc.org/en/content/articlepdf/2016/cc/c5cc07541f

U2 - 10.1039/c5cc07541f

DO - 10.1039/c5cc07541f

M3 - Article

SN - 1359-7345

VL - 52

SP - 2091

EP - 2094

JO - Chemical Communications

JF - Chemical Communications

IS - 10

ER -

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

Abstract

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