2009/01/27 by Salvador Barraza-Lopez, Salvador Barraza‐Lopez, Kyungwha Park +3
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Chemistry #Condensed matter physics #Electrode #Magnet #Magnetic field #Magnetism in coordination complexes #Magnetization #Materials science #Metal #Metallurgy #Molecular Junctions and Nanostructures #Molecule #Physical chemistry #Physics #Quantum and electron transport phenomena #Single-molecule magnet #Spin (aerodynamics) #Thermodynamics #cond-mat.mtrl-sci
paper · pdf · doi:10.1063/1.3072789
published as Journal of Applied Physics 105, 07E309 (2009) · Accepted for publication at J. Appl. Phys
arxiv created 2009/01/27 · openalex publication_date 2009/02/23 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
Electronic transport through a single-molecule magnet Mn12 in a two-terminal setup is calculated using the nonequilibrium Green’s function method in conjunction with density-functional theory. A single-molecule magnet Mn12 is bridged between Au(111) electrodes via thiol group and alkane chains such that its magnetic easy axis is normal to the transport direction. A computed spin-polarized transmission coefficient in zero bias reveals that resonant tunneling near the Fermi level occurs through some molecular orbitals of majority spin only. Thus, for low bias voltages, a spin-filtering effect such as only one spin component contributing to the conductance is expected. This effect would persist even with inclusion of additional electron correlations.