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Figure S4. Relaxed structures. Parallel molecule orientation with respect to the electrode axis: (a) d=5.2 Å (b) d=6.2Å. Perpendicular molecule orientation: (c) d=8.1 Å (d) d=9.8Å.
Source publication
In contrast to silicon-based transistors, single molecule junctions can be gated by simple mechanical means. Specifically, charge can be transferred between the junction's electrodes and its molecular bridge when the interelectrode distance is modified, leading to variations in the electronic transport properties of the junction. While this effect...
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Context 1
... the transport calculation, possible molecule's binding conformations to the electrodes were studied through molecule's structure optimization by the quasi-Newton-Raphson method 9 . All the examined structures were non-periodic clusters composed of the ferrocene molecule and an attached pair of Ag electrodes with a pyramidal shape, as schematically depicted in the insets of Figure 2 and in Figure S4. ...Context 2
... the transport calculation, possible molecule's binding conformations to the electrodes were studied through molecule's structure optimization by the quasi-Newton-Raphson method 9 . All the examined structures were non-periodic clusters composed of the ferrocene molecule and an attached pair of Ag electrodes with a pyramidal shape, as schematically depicted in the insets of Figure 2 and in Figure S4. ...