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Time-dependent transport through molecular junctions
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10.1063/1.3435351
/content/aip/journal/jcp/132/23/10.1063/1.3435351
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/23/10.1063/1.3435351
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Illustration of a diatomic hydrogen molecule (yellow) with 1 Å bond length sandwiched between hydrogen chain leads. We vary the interatomic distance in the hydrogen chain but keep the distance between the and the leads fixed, . The molecule together with four hydrogen atoms on each side form the extended molecule (in the blue box). Bias is applied to the left lead.

Image of FIG. 2.
FIG. 2.

Current as a function of time (both in atomic units) for the molecule of Fig. 1 and three different leads: the interatomic distances in the leads are (a) 1.5 Å, (b) 2.0 Å, and (c) 2.5 Å. A square shaped voltage pulse is applied to the left lead starting at and ending at 425. Solid, dotted, and dashed lines correspond to applied voltages of 1, 3, and 5 V, respectively.

Image of FIG. 3.
FIG. 3.

Transmission as a function of energy for the molecule of Fig. 1 and the same cases as in Fig. 2. Solid, dotted, and dashed lines correspond to applied voltages of 1, 3, and 5 V, respectively.

Image of FIG. 4.
FIG. 4.

Schematic of two extended molecules: (a) and (b) shown with four atoms of each lead. and are the lead-molecule distances.

Image of FIG. 5.
FIG. 5.

Current as a function of time for both and molecules with different coupling strengths to the leads: the molecule-lead distances are (a) 1.5 Å, (b) 1.7 Å, and (c) 2 Å. Results for a bias of both 1 V ( solid and dashed) and 3 V ( dotted and dotted-dashed) are shown. The bias is applied at ; the interatomic distance in the leads is 1.5 Å.

Image of FIG. 6.
FIG. 6.

Projected density of states and transmission functions for both the long and short molecules connected to hydrogen chain leads (1.5 Å interatomic distance). The molecule-lead distance is fixed at 2 Å. At energies more than 1 eV away from , the properties of molecular junctions (1 V solid and 3 V dotted) differ greatly from those of (1 V dashed and 3 V dotted-dashed).

Image of FIG. 7.
FIG. 7.

Current as a function of time for molecules subjected to ac signals of varying frequencies, smaller to higher from panels (a) to (e). A well-coupled case (solid, ) and weakly coupled case (dashed, ) are compared to the applied voltage (dotted, 1 V amplitude). The interatomic distance in the leads is 1.5 Å.

Image of FIG. 8.
FIG. 8.

Current as a function of time (solid) for molecules subjected to ac signals (dashed) of varying frequencies, smaller to higher from panels (a) to (f). The molecule-lead distance equals 1.5 Å and the interatomic distance in the leads is 2.5 Å.

Image of FIG. 9.
FIG. 9.

Current as a function of time for molecules subjected to ac signals of two frequencies, as in Figs. 7(c) and 7(d). A larger extended molecule is used: six atoms on each side of the molecule in contrast to four in Fig. 7. A well-coupled case (solid, ) is compared to the applied voltage (dotted, 1 V amplitude); the interatomic distance in the leads is 1.5 Å.

Image of FIG. 10.
FIG. 10.

Current as a function of time for molecules subjected to ac signals of different magnitudes: 1, 3, and 5 V for panels (a), (b), and (c), respectively. for two lead-molecule spacings are shown, (solid) and 2 Å (dashed), and compared to the applied voltage (dotted). The interatomic distance in the leads is 1.5 Å.

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/content/aip/journal/jcp/132/23/10.1063/1.3435351
2010-06-16
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Time-dependent transport through molecular junctions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/23/10.1063/1.3435351
10.1063/1.3435351
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