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.

称为单分子磁体的磁系统可能会提供一种到达更高密度数据存储的方法。如今，它们形成了一个非常活跃的研究领域。在这个项目中，我们要阐明有关Fe基系统的复杂电子结构的几个重要方面，这些系统表现出出色的单分子磁力行为以及带有碳笼封装的F-电子单分子磁铁。对于前者，我们将建立Fe Valence-shell配置以及相对论多重结构的所有相关细节。在这种情况下相关的是，对于在同一环境中的COION，情况是有争议的，目前为过渡金属物种提出了1+和2+电离状态。对于后者，我们旨在清楚地了解沿各种可能的原子构型的总体趋势，涉及单位磁各向异性和场地交换。这将为从事此类化合物合成的实验组提供一般指南。

项目成果

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

• DOI: 10.21468/scipostphys.9.3.041
• 发表时间: 2020-05
• 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-Giraud;T. Doert