基于N配位的稀土单分子磁体研究（英文）

【作者】 王炳武； 孙荣； 潘峰； 高松；

【机构】 北京大学化学与分子工程学院； 中山大学化学学院；

【摘要】 Single-molecule magnets（SMMs） exhibit the slow relaxation of magnetization, magnetic hysteresis under blocking temperature for the molecular origin. For the potential application in the high-density information storage, quantum computing and molecular spintronics, SMMs attract the interest of the scientists in inorganic chemistry, coordination chemistry, organometallic chemistry, magnetic physics and materials science¹. The lanthanide-based compound is one of the most important types of SMMs. For the strong magnetic anisotropy of lanthanide ions, chemists have synthesized a number of lanthanide SMMs with various composition and geometrical structures. Various coordination atoms, coordination bond character and local symmetry of lanthanide ions are used in the designation of lanthanide SMMs. The multiple ab initio calculation methods, CASSCF, CASPT2 and DFT are used to compute the electronic structures of ground and low-lying excited states to understand the magneto-structural correlation of lanthanide molecules. The corresponding spin dynamics is also examined by the theoretical simulations. Different N-based ligand have been used to construct high-performance SMMs. Considering the strong electron donating capacity and effective steric hinderance of imidazolin-2-iminato ligands, imidazolin-2-iminato ligand based dysprosium（Ⅲ） complexes were synthesized and magnetically studied. ^{2, 3}更多还原

【Abstract】 Single-molecule magnets（SMMs） exhibit the slow relaxation of magnetization, magnetic hysteresis under blocking temperature for the molecular origin. For the potential application in the high-density information storage, quantum computing and molecular spintronics, SMMs attract the interest of the scientists in inorganic chemistry, coordination chemistry, organometallic chemistry, magnetic physics and materials science¹. The lanthanide-based compound is one of the most important types of SMMs. For the strong magnetic anisotropy of lanthanide ions, chemists have synthesized a number of lanthanide SMMs with various composition and geometrical structures. Various coordination atoms, coordination bond character and local symmetry of lanthanide ions are used in the designation of lanthanide SMMs. The multiple ab initio calculation methods, CASSCF, CASPT2 and DFT are used to compute the electronic structures of ground and low-lying excited states to understand the magneto-structural correlation of lanthanide molecules. The corresponding spin dynamics is also examined by the theoretical simulations. Different N-based ligand have been used to construct high-performance SMMs. Considering the strong electron donating capacity and effective steric hinderance of imidazolin-2-iminato ligands, imidazolin-2-iminato ligand based dysprosium（Ⅲ） complexes were synthesized and magnetically studied. ^{2, 3}更多还原