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Anomalous length dependence of the conductance of graphene nanoribbons with zigzag edges
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10.1063/1.4773020
/content/aip/journal/jcp/138/1/10.1063/1.4773020
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/1/10.1063/1.4773020
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

The optimized junction geometries for the shortest and longest representatives from the considered series of GNRs. (Top row) 1R and 5R from the 2-zGNRs (i.e., linear acenes) with dithiol terminal groups. (Middle row) [2 + 2]R and [5 + 8]R from the 4-zGNRs with dithiol terminal groups. (Bottom row) [1 + 4]R, the common member of 2-zGNRs and 4-zGNRs, [4 + 4]R from the 2-zGNRs, and [4 + 10] from the 4-zGNRs with 1,10-phenathroline terminal groups.

Image of FIG. 2.
FIG. 2.

(Upper panel) Current vs. bias voltage for the 1R wire between the Au(001) terminals. Results for the 1,4-BDT wire are also shown for reference. (Lower panels, from top to bottom) The zero-voltage transmission probability, the out-of-plane, and in-plane p orbital contribution to the partial density of states (PDOS) of the 1R wire. Only the LDA (ASIC-uncorrected) PDOS is shown. The blue triangles indicate the Γ point energies of the electronic states with the out-of-plane and in-plane symmetry. The energy is given relative to the Fermi level.

Image of FIG. 3.
FIG. 3.

(Upper panel) Current vs. bias voltage for the 2-3-4-5R series of 2-zGNRs with dithiol terminal groups between the Au(001) terminals. (Lower panels, from top to bottom) The zero-voltage transmission probability for the 2-3-4-5R junctions. The energy is given relative to the Fermi level.

Image of FIG. 4.
FIG. 4.

The out-of-plane p orbital contribution to the partial density of states (PDOS) in the 5R junction from the S atom and six C atoms, whose respective row positions are labeled (from the 1st to the 6th). Only the LDA (ASIC-uncorrected) results are shown. The energy is given relative to the Fermi level. The orbital density at the Γ-point of the three π type states with peaks in the Fermi level vicinity are also shown.

Image of FIG. 5.
FIG. 5.

(Upper panel) Current vs. bias voltage for the [n + 2(n − 1)]R, where n = 2, 3, 4, 5, series of 4-zGNRs with dithiol terminal groups between the Au(001) terminals. (Lower panels, from top to bottom) The zero-voltage transmission probability for these junctions. The energy is given relative to the Fermi level.

Image of FIG. 6.
FIG. 6.

The out-of-plane (top panel) and in-plane (bottom panel) p orbital contribution to the partial density of states (PDOS) for the [2 + 2]R wire. The labels of C atoms are indicated in the molecule backbone in the inset. Only the LDA results are shown. The energy is given relative to the Fermi level.

Image of FIG. 7.
FIG. 7.

(Upper panel) Current vs. bias voltage for the [n + 4]R and [n + 2(n + 1)]R, where n = 1, 2, 3, 4, series of 2- and 4-zGNRs, respectively, with phenanthroline terminal groups between the Au(001) terminals. (Lower panels, from top to bottom) The zero-voltage transmission probability for these junctions. The energy is given relative to the Fermi level.

Image of FIG. 8.
FIG. 8.

The out-of-plane p orbital contribution to the partial density of states (PDOS) in the [1 + 4]R junction from the N atom and five C atoms. The labels of the C atoms are indicated in the molecule backbone in the inset. Only the LDA results are shown. The energy is given relative to the Fermi level. The orbital density at the Γ-point of the π type state with the peak at the Fermi level is also shown.

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/content/aip/journal/jcp/138/1/10.1063/1.4773020
2013-01-03
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Anomalous length dependence of the conductance of graphene nanoribbons with zigzag edges
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/1/10.1063/1.4773020
10.1063/1.4773020
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