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

与目前的计算机技术相比，分子系统中的自旋可以显着增加信息密度（通常在配体稳定的磁性分子中每100个原子有1个有效自旋，而在半导体器件中每105个原子有1个电荷载流子）。另外，由于减小的能量差，与电荷操纵相比，自旋操纵通常允许更温和的信息操纵。项目A2 Hübner/Lefkidis第二个资助期的主要重点将是使用量子化学波函数方法对合作研究中心内合成的具有两个，三个和四个磁性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前途的结构家族，其功能协同性，可合成性和实验可及性。双中心家族包括配体稳定的异双核Fe-Ru、Ni-Cu和Co-Ni以及同双核Fe-Fe配合物。三个中心络合物将包含ConNi 3-n（n=0-3）簇（也连接有甲醇/乙醇/水）以及线性配体稳定的同三核络合物Fe 3。四个中心系统是裸Ni 4、配体稳定的Fe-III 2 MII 2和Fe-III 2Ln 2络合物（其中MII是Ni II或Fe II和Ln是镧系原子）。该项目将解决以下功能协同效应：自旋密度分布，局部自旋翻转和退磁，中心之间的自旋转移，不同中心的组合自旋-电荷动力学，擦除和擦除功能，以及有和没有外部磁场的AND/OR门。

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.