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

被引：4

作者：

Ekanayaka, Thilini ^{[1
]}

Jiang, Tao ^{[2
]}

Delahaye, Emilie ^{[3
]}

Perez, Olivier ^{[4
]}

Sutter, Jean-Pascal ^{[3
]}

Le, Duy ^{[2
]}

N'Diaye, Alpha T. ^{[5
]}

Streubel, Robert ^{[1
]}

Rahman, Talat S. ^{[2
]}

Dowben, Peter A. ^{[1
]}

机构：

[1] Univ Nebraska Lincoln, Dept Phys & Astron, 855 North 16th St, Theodore Jorgensen Hall, Lincoln, NE 68588 USA

[2] Univ Cent Florida, Dept Phys, 4000 Cent Florida Blvd, Bldg 121 PS 430, Orlando, FL 32816 USA

[3] Univ Toulouse, Lab Chim Coordinat CNRS LCC, CNRS, Toulouse, France

[4] Normandie Univ, ENSICAEN, Unicaen, CNRS, F-14000 Caen, France

[5] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2023年 / 25卷 / 08期

基金：

美国国家科学基金会;

关键词：

ELECTRONIC-STRUCTURE; MAGNETIC-PROPERTIES; BINUCLEAR COMPLEXES; OPTICAL-PROPERTIES; GADOLINIUM; PHOTOEMISSION; LANTHANIDES;

D O I：

10.1039/d2cp03050k

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A chiral 3D coordination compound, [Gd-2(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 Gd-2 dimers and a band gap of the compound consistent with optical absorption.

引用

页码：6416 / 6423

页数：8

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