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Length and end group dependence of the electronic transport properties in carbon atomic molecular wires
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10.1063/1.3363894
/content/aip/journal/jcp/132/12/10.1063/1.3363894
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/12/10.1063/1.3363894

Figures

Image of FIG. 1.
FIG. 1.

Structure of a molecular device in our simulations (a) A2 and (b) B2 (the atom number of carbon chain: ). The carbon chain capped with benzene-thiol attached with an amino group and pyridine attached with a nitro group shown (a), the pyridine was replaced by a nitro group shown (b), and two identical Au electrode surfaces consisting of atoms, respectively. Models A1–A5 and B1–B5 correspond to 2–10 carbon atoms (1–5 carbon atom pairs) in a chain.

Image of FIG. 2.
FIG. 2.

(a) The current and (b) the rectification ratio change with the applied bias for models A1–A5, respectively.

Image of FIG. 3.
FIG. 3.

(a) The current and (b) the rectification ratio change with the applied bias for models B1–B5, respectively.

Image of FIG. 4.
FIG. 4.

The transmission spectra of (a) the models A1–A5 and (b) the models B1–B5 at zero voltage.

Image of FIG. 5.
FIG. 5.

The transmission spectra of models A3, A5, and B5 under various biases of 0.0, ±0.8, and ±1.6 V, the region between two dash lines indicates the bias window which is and , respectively.

Image of FIG. 6.
FIG. 6.

The current as a function of the wire length for models A and B at various biases of 0.6, 1.2, and 1.8 V.

Tables

Generic image for table
Table I.

Spatial distribution of HOMO and LUMO for models A5 and B5 at zero bias.

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/content/aip/journal/jcp/132/12/10.1063/1.3363894
2010-03-30
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Length and end group dependence of the electronic transport properties in carbon atomic molecular wires
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/12/10.1063/1.3363894
10.1063/1.3363894
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