Theoretical Study on Sandwich-Like Transition-Metal–CyclooctatetraeneClusters and One-Dimensional Infinite Molecular Wires

摘要

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, Mn(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 MnBzn+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.