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Energies and electronic density of the HOMO and HOMO-1 as a function of the applied source-drain voltage . (a) . At low negative values of , the HOMO and HOMO-1 are very close in energy and each of them is localized at both ends of the wire. In this narrow range, there is a peak in the current (see Fig. 2). At higher , the energies are pushed apart and the electronic density localizes at either end. As can be seen from Fig. 2, this leads to a decrease in the current. Note that the HOMO and HOMO-1 are localized at opposite ends of the wire junction. (b) exhibits the same general behavior. The energy gap between the HOMO and HOMO-1 is wider and the region of localization at the junction is larger.
(on a log scale) vs computed at for the hexane and nonane bridges. The rise in the current due to the field induced avoided crossing (see Fig. 1) is very clear. The rise of the current at is due to the deeper lying HOMO-2.
Temperature effect on vs for the bridge. The insets show the width of the Fermi window [Eq. (1)] computed at 20 and for (upper part) and (lower part), together with the transmission function of the HOMO and HOMO-1. The structure in the at is due to the interplay between the field effects on the electronic structure, as shown in Fig. 1, and the increase of the width of the Fermi window with .
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