Rational design with input from DFT calculations and preparation of coordination polymer-based quantum magnets (B05)

利用DFT计算的输入进行合理设计和配位聚合物基量子磁体的制备（B05）

• 批准号: 52978642
• 金额: --
• 依托单位: Max-Planck-Institut für Polymerforschung
• 依托单位国家: 德国
• 项目类别: CRC/Transregios
• 财政年份: 2007
• 资助国家: 德国
• 起止时间: 2006-12-31 至 2018-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/52978642?language=en
• 关键词: Rational; design; input; DFT; calculations

Spin-dimer systems composed of closely-spaced pairs of spin-½ carrying entities are well-suited model systems for exploring critical quantum phenomena (e.g., Bose-Einstein condensation of magnons) under controlled conditions. We are using the self-assembly of organic molecular building blocks (as e.g. bis(imino and nitronyl nitroxide) radicals) for the rational development of such crystalline solid materials. The considered variations are now inclusion of further radical entities like verdazyls and tertbutyl nitroxides but also the covalent linkages of biradicals towards tetra- and polyradicals. The design and prediction of proper arrangement will be further augmented by DFT calculations.

由紧密间隔对的自旋 - ½携带实体组成的旋转二聚体系统是探索在受控条件下探索关键量子现象（例如，bose-Einstein凝结）的合理模型系统。我们正在使用有机分子构建块的自组装（例如BIS（Imino和硝基硝氧化物）自由基）来合理地发展这种结晶固体材料。现在，考虑的变化包括佛得角和丁二丁基硝酸氧化物等进一步的激进实体，以及Biradicals与四方和多性自由基的共价联系。 DFT计算将进一步增强正确布置的设计和预测。