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Conversion between the AT monomers and AT dimer. The molecules contact with the two gold electrodes physically. The white, gray, and golden spheres represent H, C, and Au atoms, respectively.
The characteristic and on-off ratio curves of the molecular switch with two forms.
The transmission spectra of the molecular switch at zero bias. The short vertical bars near the energy axes stand for the energy levels of the extend molecule. The characters H and L represent HOMO and LUMO, respectively. The inset is the transmission spectrum of the dimer with molecule-electrode distance as .
The PDOS, i.e., the DOS of the molecular switch projected onto the molecule subspace at zero bias.
The transmission spectra of the system with the monomer form under biases 2.0, 2.2, 2.4, and . The region between the two vertical lines indicates the bias window. Different integral areas (in arbitary unit) are indicated in the legend.
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