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Updated: Jan 20, 2026
Transition Metals: Electron Configurations and Properties
Theoretical Study on Sandwich-Like Transition-Metal-Cyclooctatetraene Clusters and One-Dimensional Infinite Molecular
Weicheng Gao1, Xiaojing Yao2, Yi Sun1
1College of Physics Science and Technology, Yangzhou University, No.180 Siwangting Road, Yangzhou 225002, 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 (COT) (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 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.
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