Ab initio calculations as a quantitative tool in the inelastic neutron scattering study of a single-molecule magnet analogue.
Ab initio calculations as a quantitative tool in the inelastic neutron scattering study of a single-molecule magnet analogue.
复制标题
从头计算作为单分子磁体类似物的非弹性中子散射研究的定量工具。
作者：
Michele Vonci;M. Giansiracusa;R. Gable;W. Van den Heuvel;K. Latham;B. Moubaraki;K. Murray;D. Yu;R. Mole;A. Soncini;C. Boskovic
对单分子磁体家族Na_9 [Ln（W_5O_（18））_2]（Ln = Nd，Gd，Ho和Er）的Tb类似物进行了从头计算，解释了中子非弹性散射谱。相结合的实验和理论的方法揭示了新的光的Tb（III）的基态和激发态的电子结构的敏感性，从轴对称的小结构扭曲，从而揭示了分子几何形状和磁性之间的微妙关系的两个isostructural物种，包括样品。
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.