Electronic theory of magnetic multicenter complexes as logic-elements (A02)

磁性多中心配合物作为逻辑元件的电子理论（A02）

• 批准号: 189427402
• 金额: --
• 依托单位: Arbeitsgruppe Theorie der kondensierten Materie
• 依托单位国家: 德国
• 项目类别: CRC/Transregios
• 财政年份: 2011
• 资助国家: 德国
• 起止时间: 2010-12-31 至 2017-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/189427402?language=en
• 关键词: Electronic; theory; magnetic; multicenter; complexes

Compared to current computer technology based on nonmagnetic materials spin in molecular systems can significantly increase the information density (typically 1 active spin per 100 atoms in ligand-stabilized magnetic molecules compared to 1 charge carrier in 105 atoms in semiconductor devices). Additionally spin manipulation in general allows for a more gentle information manipulation compared to charge manipulation due to reduced energy differences. The main focus of the project A2 Hübner/Lefkidis for the second funding period will be the theoretical investigation of molecular systems synthesized within the Collaborative Research Center with two, three and four magnetic centers using quantum chemical wave function methods. In particular the project will study the most promising structure families found during the first funding period with respect to their functional cooperativity, synthesizability and experimental accessibility. The two center family consists of ligand-stabilized heterodinuclear Fe-Ru, Ni-Cu and Co-Ni, and homodinuclear Fe-Fe complexes. The three center complexes will comprise ConNi3-n (n=0-3) clusters (also with methanol/ethanol/water attached) as well as the linear ligand-stabilized homotrinuclear complex Fe3. The four center systems are bareNi4, and ligand-stabilized Fe-III 2MII 2 and Fe-III 2Ln2 complexes (where MII is NiII or FeII and Ln are lanthanide atoms). The project will address the following functional cooperativity effects: spin density distribution, local spin flip and demagnetization, spin transfer between the centers, combined spin-charge dynamics on different centers, ERASE and SHIFT functionalities, as well as AND/OR gates with and without external magnetic.

与目前基于非磁性材料的计算机技术相比，分子系统中的自旋可以显着提高信息密度(在配体稳定的磁性分子中，通常每100个原子中有1个活跃自旋，而在半导体器件中，每105个原子中有1个电荷载流子)。此外，与电荷操纵相比，自旋操纵通常允许更温和的信息操纵，这是由于减少了能量差异。第二个资助期的A2 Hübner/Lefystis项目的主要重点将是使用量子化学波函数方法对协作研究中心内合成的具有两个、三个和四个磁中心的分子系统进行理论研究。特别是，该项目将研究在第一个资助期内发现的最有希望的结构家族，涉及它们的功能协作性、可合成性和实验可及性。双中心家族由配体稳定的异核Fe-Ru、Ni-Cu和Co-Ni以及同核Fe-Fe络合物组成。这三个中心配合物将包括ConNi3-n(n=0-3)簇合物(也附加了甲醇/乙醇/水)以及线性配体稳定的同三核配合物Fe3。四个中心系统是无Ni4，以及配体稳定的Fe-III 2MII 2和Fe-III 2Ln2配合物(其中MiI是NiII或FeII和Ln是稀土原子)。该项目将解决以下功能协作性效应：自旋密度分布、局部自旋翻转和退磁、中心之间的自旋转移、不同中心上的组合自旋-电荷动力学、擦除和移位功能，以及带和不带外磁的与/或门。