Gao Weicheng, Yao Xiaojing, Sun Yi, Sun Weikang, Liu Hongfei, Liu Jianshuang, Liu Yongjun, Zhang Xiuyun
College of Physics Science and Technology, Yangzhou University, No.180 Siwangting Road, Yangzhou 225002, China.
College of Physics Science and Information Engineering, Hebei Normal University, No. 20 Road East. 2nd Ring South, Yuhua District, Shijiazhuang 050024, China.
ACS Omega. 2019 Jun 4;4(6):9739-9744. doi: 10.1021/acsomega.9b00637. eCollection 2019 Jun 30.
Using density functional theory calculations, we investigated the structure and electronic properties of cyclooctatetraene (CH, COT)-ligand mono- or bi-transition-metal (M) sandwich clusters, M (COT) (M = Sc, Ti, Cr, Mn, = 1, 2) or (COT)M(COT)M(COT), as well as their one-dimensional infinite molecular wires. All the sandwich M-COT clusters and molecular wires are rather stable with their binding energies ranging from 3.20 to 7.48 eV per transition-metal atom. Superior to M Bz complexes, most sandwich M-COT complexes are in their high spin states with ultrahigh magnetic moments. Moreover, one-dimensional infinite molecular wires, [Cr(COT)], [(COT)V(COT)Ti] and [(COT)Sc(COT)Cr], are predicted to be ferromagnetic half-metals. Our findings suggest that such M-COT sandwich complexes may be potential candidates for applications in spintronics.
利用密度泛函理论计算，我们研究了环辛四烯（CH，COT）配体单或双过渡金属（M）夹心簇合物M (COT) （M = Sc、Ti、Cr、Mn， = 1、2）或（COT）M（COT）M（COT）及其一维无限分子线的结构和电子性质。所有夹心M - COT簇合物和分子线都相当稳定，每个过渡金属原子的结合能在3.20至7.48 eV之间。优于M Bz 配合物，大多数夹心M - COT配合物处于高自旋态且具有超高磁矩。此外，一维无限分子线[Cr（COT）]、[（COT）V（COT）Ti]和[（COT）Sc（COT）Cr]被预测为铁磁半金属。我们的研究结果表明，此类M - COT夹心配合物可能是自旋电子学应用的潜在候选物。
