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