Theoretical Study on Sandwich-Like Transition-Metal-Cyclooctatetraene Clusters and One-Dimensional Infinite Molecular Wires

Weicheng Gao; Xiaojing Yao; Yi Sun; Weikang Sun; Hongfei Liu; Jianshuang Liu; Yongjun Liu; Xiuyun Zhang

doi:10.1021/acsomega.9b00637

Theoretical Study on Sandwich-Like Transition-Metal-Cyclooctatetraene Clusters and One-Dimensional Infinite Molecular Wires

ACS Omega. 2019 Jun 4;4(6):9739-9744. doi: 10.1021/acsomega.9b00637. eCollection 2019 Jun 30.

Authors

Weicheng Gao¹, Xiaojing Yao², Yi Sun¹, Weikang Sun¹, Hongfei Liu¹, Jianshuang Liu¹, Yongjun Liu¹, Xiuyun Zhang¹

Affiliations

¹ College of Physics Science and Technology, Yangzhou University, No.180 Siwangting Road, Yangzhou 225002, China.
² College of Physics Science and Information Engineering, Hebei Normal University, No. 20 Road East. 2nd Ring South, Yuhua District, Shijiazhuang 050024, China.

Abstract

Using density functional theory calculations, we investigated the structure and electronic properties of cyclooctatetraene (C₈H₈, COT)-ligand mono- or bi-transition-metal (M) sandwich clusters, M _n (COT) _n+1 (M = Sc, Ti, Cr, Mn, n = 1, 2) or (COT)M₁(COT)M₂(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 _n Bz _n+1 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.