Spin Transport Properties of One-Dimensional Benzene Ligand Organobimetallic Sandwich Molecular Wires.
ACS Omega
; 5(10): 5534-5539, 2020 Mar 17.
Article
em En
| MEDLINE
| ID: mdl-32201846
ABSTRACT
Organometallic sandwich complexes, composed of cyclic hydrocarbon ligands and transition-metal atoms, display unique physical and chemical properties. In this work, the electronic and spin transport properties of one-dimensional (1D) VBz2 ligand bimetallic sandwich complexes, VBz2-TM (TM = Cr, Mn, and Fe), are systematically investigated using density functional theory and nonequilibrium Green's function method. The results show that all the 1D infinite molecular wires [(VBz2)TM]∞ (TM = Cr-Fe) are found to be thermodynamically stable with high binding energies (â¼1.0-3.45 eV). In particular, they are predicted to be ferromagnetic half metals. Moreover, the I-V curves exhibit negative differential resistance for one, two, and three VBz2-TM wires at TM = Cr, Mn, and Fe, respectively, which is of great significance for certain electronic applications. Our findings strongly suggest that the benzene ligand bimetallic sandwich molecular wires are good candidates for potential electronics and spintronics.
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Base de dados:
MEDLINE
Tipo de estudo:
Prognostic_studies
Idioma:
En
Ano de publicação:
2020
Tipo de documento:
Article