Single-molecule magnetism by quantum chemistry methods: Fe ions within the Li3N lattice and fullerene-encapsulated 4f-electron compounds

通过量子化学方法研究单分子磁性：Li3N晶格内的Fe离子和富勒烯封装的4f电子化合物

• 批准号: 353471114
• 负责人: Dr. Liviu Hozoi
• 金额: --
• 依托单位: Diamond Light Source Limited
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2017
• 资助国家: 德国
• 起止时间: 2016-12-31 至 2021-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/353471114?language=en
• 关键词: Single; molecule; magnetism; quantum; chemistry

Magnetic systems referred to as single molecule magnets may provide a way to reach higher density data storage. They form nowadays a very active field of research. With this project, we would like to clarify several important aspects concerning the intricate electronic structure of Fe-based systems displaying outstanding single-molecule-magnet behavior and also of f-electron single molecule magnets with carbon-cage encasing. For the former we shall establish the Fe valence-shell configuration and all pertinent details of the relativistic multiplet structure. Relevant in this context is that for Co ions in the same environment the situation is controversial, with both 1+ and 2+ ionization states being presently proposed for the transition-metal species. For the latter we aim at a clear picture regarding the overall trends along the various types of possible atomic configurations with regard to both single-site magnetic anisotropy and intersite exchange; this will provide general guidelines to experimental groups working on the synthesis of such compounds.

被称为单分子磁体的磁性系统可以提供一种实现更高密度数据存储的方法。它们如今形成了一个非常活跃的研究领域。通过这个项目，我们希望阐明有关具有出色单分子磁体行为的铁基系统以及碳笼包裹的 f 电子单分子磁体的复杂电子结构的几个重要方面。对于前者，我们将建立 Fe 价壳构型和相对论多重态结构的所有相关细节。与此相关的是，对于相同环境中的 Co 离子，情况是有争议的，目前针对过渡金属物质提出了 1+ 和 2+ 电离态。对于后者，我们的目标是清楚地了解各种类型可能的原子构型在单点磁各向异性和位点间交换方面的总体趋势；这将为致力于合成此类化合物的实验小组提供一般指导。

项目成果

Long-range magnetic order in the ${\tilde S}=1/2$ triangular lattice antiferromagnet KCeS$_2$

${ ilde S}=1/2$三角晶格反铁磁体KCeS$_2$中的长程磁序

• DOI: 10.21468/scipostphys.9.3.041
• 发表时间: 2020-05-13
• 期刊: arXiv: Strongly Correlated Electrons
• 作者: G. Bastien;B. Rubrecht;E. Häußler;Ph. Schlender;Z. Zangeneh;S. Avdoshenko;R. Sarkar;A. Alfonsov;S. Luther;Y. Onykiienko;Helen C. Walker;Hannes Kühne;V. Grinenko;Z. Guguchia;Vladislav Kataev;H. Klauss;L. Hozoi;Jeroen van den Brink;D. Inosov;B. Büchner;Anja Wolter;T. Doert
• 通讯作者: T. Doert

Selective arc-discharge synthesis of Dy2S-clusterfullerenes and their isomer-dependent single molecule magnetism

Dy2S-团簇富勒烯的选择性电弧放电合成及其异构体依赖性单分子磁性

• DOI: 10.1039/c7sc02395b
• 发表时间: 2017-09-01
• 期刊: Chemical Science
• 影响因子: 8.4
• 作者: Chen CH;Krylov DS;Avdoshenko SM;Liu F;Spree L;Yadav R;Alvertis A;Hozoi L;Nenkov K;Kostanyan A;Greber T;Wolter AUB;Popov AA
• 通讯作者: Popov AA