Jing Zeng, Ke-Qiu Chen, Yanhong Zhou. Exploring how hydrogen at gold–sulfur interface affects spin transport in single-molecule junction[J]. Chinese Physics B, 2020, 29(8):
- Chinese Physics B
- Vol. 29, Issue 8, (2020)
Fig. 1. Geometrical models showing M -TPP-based molecular junctions through Au–SR and Au–S(h)R bondings.
Fig. 2. Spin-resolved transmission spectra of (a) Co-TPP(s)2, (b) Co-TPP(SH)2, (c) Mn-TPP(s)2, and (d) Mn-TPP(SH)2 at zero bias.
![(a) [(e)] Atomic sites projected DOS of central molecule in the Mn-TPP-based molecular junction through Au–SR [Au–S(h)R] bonding, and atomic sites projected DOS of (b) [(f)] S, (c) [(g)] Mn, and (d) [(h)] TPP in the Mn-TPP-based molecular junction through Au–SR [Au–S(h)R] bonding.](/Images/icon/loading.gif){kind=icon}
Fig. 3. (a) [(e)] Atomic sites projected DOS of central molecule in the Mn-TPP-based molecular junction through Au–SR [Au–S(h)R] bonding, and atomic sites projected DOS of (b) [(f)] S, (c) [(g)] Mn, and (d) [(h)] TPP in the Mn-TPP-based molecular junction through Au–SR [Au–S(h)R] bonding.
Fig. 4. Position-dependent local DOS from the left end to the right end of the central scattering region in (a) [(c)] α and (b) [(d)] β spin state of Mn-TPP(s)2 [Mn-TPP(SH)2].
Fig. 5. (a) Interatomic transmission pathway at –0.26 eV for β spin state of Co-TPP(s)2, and (b) interatomic transmission pathway at –0.87 eV for β spin state of Co-TPP(SH)2. Arrow color means direction of electron transport.
Fig. 6. Eigenfunctions of transmission eigenchannels for β spin states of Co-TPP(s)2 and Co-TPP(SH)2 at Fermi energy and the energy values of transmission dips, with isovalue being set to be 0.1.
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Table 1. Spin-filtering efficiencies of M-TPP-based molecular junctions through Au–SR and Au–S(H)R bondings.
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Table 2. Energy positions of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) for Mn-TPP(S)2 and Mn-TPP(SH)2.
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