Atomic and electronic structure of the isolated MnPc molecule with symmetry. In (a) optimized molecular structure. In (b) energy diagrams (left: PBE/SIESTA, middle: PBE/GAUSSIAN03, and right: PBEh/GAUSSIAN03) of selected frontier molecular orbitals, here orbitals 1–6 represent , , , , , and , respectively.
Transport properties of MnPc coupled to two semi-infinite (4,4) armchair SWCNT electrodes, and dangling bonds at the open ends are terminated with hydrogen atoms. In (a) optimized geometrical structure of the SWCNT-MnPc-SWCNT junction. In (b) the energy-dependent spin-resolved transmission spectrum, the blue (dashed) and red (solid) curves are, respectively, for the spin-up and spin-down electrons. In (c) the DOS projected onto the central MnPc molecule. In [(d) and (e)] the isosurfaces of the two eigenchannels for the spin-down electrons calculated at the Fermi level and 0.10 eV below the Fermi level, respectively.
Transport properties of coupled to two semi-infinite (4,4) armchair SWCNT electrodes, and dangling bonds at the open ends are terminated with hydrogen atoms. Optimized geometrical structures of the SWCNT--SWCNT junctions where the two inner hydrogen atoms are along the transport direction (a) or perpendicular to the transport direction (b). In [(c) and (d)] the corresponding energy-dependent transmission spectra of the two junctions shown in (a) and (b), the inserts are the isosurfaces of the eigenchannels dominated by the HOMO, LUMO, and orbitals of the molecule.
The energy-dependent spin-resolved transmission spectra of the SWCNT-MnPc-SWCNT junctions with the open ends terminated by (a) pristine carbon dimers and (b) fluorine atoms. Here, the blue (dashed) and red (solid) curves are for the spin-up and spin-down electrons, respectively.
Optimized bond lengths (in ) of the MnPc molecule in the gas phase calculated with SIESTA and GAUSSIAN03. The experimental values are also given for comparison.
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