Lu Keyu, Gao Weicheng, Xu Mingxia, Sun Yi, Li Jie, Yao Xiaojing, Liu Yongjun, Zhang Xiuyun
College of Physics Science and Technology, Yangzhou University, Yangzhou 225002, China.
Department of Physics, Hebei Advanced Thin Films Laboratory, Hebei Normal University, Shijiazhuang 050024, China.
ACS Omega. 2020 Mar 9;5(10):5534-5539. doi: 10.1021/acsomega.0c00206. eCollection 2020 Mar 17.
Organometallic sandwich complexes, composed of cyclic hydrocarbon ligands and transition-metal atoms, display unique physical and chemical properties. In this work, the electronic and spin transport properties of one-dimensional (1D) VBz ligand bimetallic sandwich complexes, VBz-TM (TM = Cr, Mn, and Fe), are systematically investigated using density functional theory and nonequilibrium Green's function method. The results show that all the 1D infinite molecular wires [(VBz)TM] (TM = Cr-Fe) are found to be thermodynamically stable with high binding energies (∼1.0-3.45 eV). In particular, they are predicted to be ferromagnetic half metals. Moreover, the - curves exhibit negative differential resistance for one, two, and three VBz-TM wires at TM = Cr, Mn, and Fe, respectively, which is of great significance for certain electronic applications. Our findings strongly suggest that the benzene ligand bimetallic sandwich molecular wires are good candidates for potential electronics and spintronics.
由环状烃配体和过渡金属原子组成的有机金属夹心配合物具有独特的物理和化学性质。在这项工作中，使用密度泛函理论和非平衡格林函数方法系统地研究了一维（1D）VBz配体双金属夹心配合物VBz-TM（TM = Cr、Mn和Fe）的电子和自旋输运性质。结果表明，所有一维无限分子线[(VBz)TM]（TM = Cr-Fe）都具有较高的结合能（约1.0 - 3.45 eV），在热力学上是稳定的。特别是，它们被预测为铁磁半金属。此外，对于分别处于TM = Cr、Mn和Fe的一根、两根和三根VBz-TM线，其 - 曲线表现出负微分电阻，这对于某些电子应用具有重要意义。我们的研究结果强烈表明，苯配体双金属夹心分子线是潜在电子学和自旋电子学的良好候选者。
