Evidence of symmetry breaking in a Gd2 di-nuclear molecular polymer

Abstract

A chiral 3D coordination compound, [Gd₂(L)₂(ox)₂(H₂O)₂], arranged around a dinuclear Gd unit has been characterized by X-ray photoemission and X-ray absorption measurements in the context of density functional theory studies. Core level photoemission of the Gd 5p multiplet splittings indicates that spin orbit coupling dominates over j–J coupling evident in the 5p core level spectra of Gd metal. Indications of spin–orbit coupling are consistent with the absence of inversion symmetry due to the ligand field. Density functional theory predicts antiferromagnet alignment of the Gd₂ dimers and a band gap of the compound consistent with optical absorption.