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

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.

SUBMITTER: Gao W

PROVIDER: S-EPMC6648966 | biostudies-literature |

REPOSITORIES: biostudies-literature

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