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note
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The width of the peaks in the experimental dI/dV spectra of ≃ 0.3 V (full width at half maximum) is not limited by electronic interactions with the substrate but by the interaction of the NIR and PIR states with phonons in the insulating layer, as will be discussed elsewhere. Consequently, the shape of the peaks is not Lorentzian but Gaussian-like, and the width is independent of the NaCl layer thickness as revealed by experiment.
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12
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18144425766
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note
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Directly above the LUMO peak there is a region of negative differential conductance. It is important to note that this is not an intrinsic electronic feature of the pentacence/NaCl/Cu system but is due to the measurement. It can simply be understood when considering that the barrier height for the electrons tunneling directly into the LUMO increases with increasing voltage.
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3 unit cell, 400 eV plane-wave cutoff energy, and 0.05 eV/Å residual forces.
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computer code BICON-CEDIT, Department of Chemistry and Biochemistry, University of Bern, Switzerland
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note
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The images in Fig. 3 have been acquired at -2300 mV, 15 pA (HOMO, metal tip); 429 mV, 28 pA (gap, metal tip); 1700 mV, 15 pA (LUMO, metal tip); -2523 mV, 22 pA (HOMO, pentacene tip); 500 mV, 22 pA (gap, pentacene tip); and 1793 mV, 9.6 pA (LUMO, pentacene tip).
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