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

作者：Vonci Michele; Giansiracusa Marcus J; Gable Robert W; Van den Heuvel Willem; Latham Kay; Moubaraki Boujemaa; Murray Keith S; Yu Dehong; Mole Richard A; Soncini Alessandro; Boskovic Colette

来源：Chemical communications, 2016, 52(10): 2091-2094.

DOI：10.1039/c5cc07541f

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.

• 出版日期2016