| In-gap field effect induced by termination of CNT ends a, Top: Calculated charge

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Context 1

... analysis of CNTs shows that negative charge accumulates in the N-termination layer, while positive charge accumulates in the adjacent layer of C atoms (Fig. 3a). As a result, a dipole moment pointing into the gap is created at the electrode interfaces ( ) with spatial variations as large as 1 eV, indicating that a molecule placed in the nanogap will experience a strong field ...

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... transmission through nucleotides for different bias levels is depicted in Figures S3- S6 with focus on transmission peaks that significantly contribute to the current (dots), i.e. extended molecule levels that determine the shape of the I-V curve. The main contribution to current comes from the nucleotides' HOMO (red dots), while in the case of dAMP and dGMP some extended molecule levels localized on the left electrode (blue and green dots) also participate in transport. Whenever a transmission peak with significant intensity enters the bias window (light blue and orange shaded regions in Figures S3-S6) there is an increase in current. Note that the HOMO of dGMP strictly follows the electrochemical potential of the right electrode -HOMO is strongly pinned at all bias values. This is also true for the HOMO of dAMP (dCMP) for bias between +0.8 and +1.6V (-0.9 and -1.6V). Strong pinning of dTMP HOMO level starts at -1.6V. For other bias values only weak pinning of HOMO is observed (for example, for dCMP at positive bias in the right panels of Figure S4, the red dot barely changes position with bias). N-terminated (3,3) carbon nanotubes. In left (right) panels the bias window is shaded light blue (orange) for negative (positive) bias. The red spot marks the position of the dTMP HOMO transmission peak. Figure S7. Charging energy U C (open circles) of nucleotides with respect to bias, calculated from the difference between Hirshfeld charge excess Q and its linear extrapolation Q'(for dGMPQ' is equal to Q at zero bias) in the hypothetical case of weak pinning only, taking C ES to be equal to 0.13, 0.25, 0.15 and 0.3e/V for dGMP, dAMP, dCMP and dTMP, respectively. The solid red line is the difference between the nucleotideE HOMO and its linear extrapolation E' HOMO in the hypothetical case of weak pinning only. For dGMPE' HOMO is equal to E HOMO at zero bias. The vertical dashed line marks the boundary between the weak and strong pinning ...

Context 3

... transmission through nucleotides for different bias levels is depicted in Figures S3- S6 with focus on transmission peaks that significantly contribute to the current (dots), i.e. extended molecule levels that determine the shape of the I-V curve. The main contribution to current comes from the nucleotides' HOMO (red dots), while in the case of dAMP and dGMP some extended molecule levels localized on the left electrode (blue and green dots) also participate in transport. Whenever a transmission peak with significant intensity enters the bias window (light blue and orange shaded regions in Figures S3-S6) there is an increase in current. Note that the HOMO of dGMP strictly follows the electrochemical potential of the right electrode -HOMO is strongly pinned at all bias values. This is also true for the HOMO of dAMP (dCMP) for bias between +0.8 and +1.6V (-0.9 and -1.6V). Strong pinning of dTMP HOMO level starts at -1.6V. For other bias values only weak pinning of HOMO is observed (for example, for dCMP at positive bias in the right panels of Figure S4, the red dot barely changes position with bias). N-terminated (3,3) carbon nanotubes. In left (right) panels the bias window is shaded light blue (orange) for negative (positive) bias. The red spot marks the position of the dTMP HOMO transmission peak. Figure S7. Charging energy U C (open circles) of nucleotides with respect to bias, calculated from the difference between Hirshfeld charge excess Q and its linear extrapolation Q'(for dGMPQ' is equal to Q at zero bias) in the hypothetical case of weak pinning only, taking C ES to be equal to 0.13, 0.25, 0.15 and 0.3e/V for dGMP, dAMP, dCMP and dTMP, respectively. The solid red line is the difference between the nucleotideE HOMO and its linear extrapolation E' HOMO in the hypothetical case of weak pinning only. For dGMPE' HOMO is equal to E HOMO at zero bias. The vertical dashed line marks the boundary between the weak and strong pinning ...

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... transmission through nucleotides for different bias levels is depicted in Figures S3- S6 with focus on transmission peaks that significantly contribute to the current (dots), i.e. extended molecule levels that determine the shape of the I-V curve. The main contribution to current comes from the nucleotides' HOMO (red dots), while in the case of dAMP and dGMP some extended molecule levels localized on the left electrode (blue and green dots) also participate in transport. Whenever a transmission peak with significant intensity enters the bias window (light blue and orange shaded regions in Figures S3-S6) there is an increase in current. Note that the HOMO of dGMP strictly follows the electrochemical potential of the right electrode -HOMO is strongly pinned at all bias values. This is also true for the HOMO of dAMP (dCMP) for bias between +0.8 and +1.6V (-0.9 and -1.6V). Strong pinning of dTMP HOMO level starts at -1.6V. For other bias values only weak pinning of HOMO is observed (for example, for dCMP at positive bias in the right panels of Figure S4, the red dot barely changes position with bias). N-terminated (3,3) carbon nanotubes. In left (right) panels the bias window is shaded light blue (orange) for negative (positive) bias. The red spot marks the position of the dTMP HOMO transmission peak. Figure S7. Charging energy U C (open circles) of nucleotides with respect to bias, calculated from the difference between Hirshfeld charge excess Q and its linear extrapolation Q'(for dGMPQ' is equal to Q at zero bias) in the hypothetical case of weak pinning only, taking C ES to be equal to 0.13, 0.25, 0.15 and 0.3e/V for dGMP, dAMP, dCMP and dTMP, respectively. The solid red line is the difference between the nucleotideE HOMO and its linear extrapolation E' HOMO in the hypothetical case of weak pinning only. For dGMPE' HOMO is equal to E HOMO at zero bias. The vertical dashed line marks the boundary between the weak and strong pinning ...