Centro de Física de Materiales CFM-MPC CSIC-UPV/EHU, Donostia International Physics Center (DIPC), Departamento de Física de Materiales, Fac. de Químicas, UPVEHU, 20018 San Sebastián, Spain.
Phys Chem Chem Phys. 2019 Feb 27;21(9):5305-5311. doi: 10.1039/c8cp04251a.
Organometallic complexes formed by transition metals clusters and benzene molecules have already been synthesized, and in selected cases display magnetic properties controlled by external magnetic fields. We have studied NinBzn complexes made of nickel atoms surrounded by benzene molecules and here we focus specifically on the magnetic molecule Ni3Bz3. By means of calculations including relativistic spin-orbit terms, we show that this molecule reveals a large magnetic anisotropy energy of approximately 8 meV, found with the easy axis perpendicular to the metal atom plane. Note that the matching bare Ni3 cluster has a similar magnetic anisotropy, however the easy axis is in-plane. Covering with benzene molecules thus switches the easy axis from in-plane for Ni3 to out-of-plane for Ni3Bz3. The large out-of-plane magnetic anisotropy of Ni3Bz3 suggests that this molecule could indeed be used as a part in the design of molecular magnetic memories.
已经合成了由过渡金属簇和苯分子形成的有机金属配合物，并且在某些情况下显示出由外部磁场控制的磁性质。我们研究了由镍原子包围的苯分子组成的 NinBzn 配合物，这里我们特别关注磁分子 Ni3Bz3。通过包括相对论自旋轨道项的计算，我们表明该分子显示出约 8meV 的大磁各向异性能量，其易轴垂直于金属原子平面。请注意，裸 Ni3 簇具有相似的磁各向异性，但是易轴在平面内。用苯分子覆盖，从而将 Ni3 的易轴从平面内切换到 Ni3Bz3 的平面外。Ni3Bz3 的大平面外磁各向异性表明，该分子确实可以用作分子磁存储器设计的一部分。
