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End-group effects on negative differential resistance and rectifying performance of a polyyne-based molecular wire
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10.1063/1.3526723
/content/aip/journal/apl/97/24/10.1063/1.3526723
http://aip.metastore.ingenta.com/content/aip/journal/apl/97/24/10.1063/1.3526723

Figures

Image of FIG. 1.
FIG. 1.

Sketch of our models. The backbone polyyne consisting of four carbon atoms is sandwiched between two Au (111) electrodes. The end groups, and , capping the polyyne are listed at the bottom of the frame.

Image of FIG. 2.
FIG. 2.

(a) The curves of all models. We enlarge the curve of model in the bias region from −2.5 to −1.5 V. (b) The rectification ratios change with bias for models , , , and .

Image of FIG. 3.
FIG. 3.

Transmission spectra of our six models at zero bias.

Image of FIG. 4.
FIG. 4.

Net electrons of atoms and groups in our models. 1–4 are the carbon atomic order in the wire from the left side to the right side; and denote the end groups defined in Fig. 1.

Image of FIG. 5.
FIG. 5.

Transmission spectra of models , , and under various biases. The insets in (a) and (b) show the MPSH eigenstates at ±2.3 V for model .

Tables

Generic image for table
Table I.

MPSH eigenstates of models , , and at various biases.

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/content/aip/journal/apl/97/24/10.1063/1.3526723
2010-12-15
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: End-group effects on negative differential resistance and rectifying performance of a polyyne-based molecular wire
http://aip.metastore.ingenta.com/content/aip/journal/apl/97/24/10.1063/1.3526723
10.1063/1.3526723
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