2015
DOI: 10.1039/c5cp02595h
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Abstract: Extensive studies on thin films indicated a generic cubic current-voltage I-V dependence as a salient feature of charge transport by tunneling. A quick glance at I-V data for molecular junctions suggests a qualitatively similar behavior. This would render model-based studies almost irrelevant, since, whatever the model, its parameters can always be adjusted to fit symmetric (asymmetric) I-V curves characterized by two (three) expansion coefficients. Here, we systematically examine popular models based on tunne… Show more

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Cited by 35 publications
(37 citation statements)
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References 64 publications
(170 reference statements)
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“…2b) voltage spectra have minima or maxima located asymmetrically (V t,+ = −V t,− ). This result, based on experimental measurements, gives further support to a similar finding emerging from a theoretical simulation presented recently 15 .…”
Section: Exact Newns-anderson Description Versus Cubic Expansionsupporting
confidence: 90%
See 1 more Smart Citation
“…2b) voltage spectra have minima or maxima located asymmetrically (V t,+ = −V t,− ). This result, based on experimental measurements, gives further support to a similar finding emerging from a theoretical simulation presented recently 15 .…”
Section: Exact Newns-anderson Description Versus Cubic Expansionsupporting
confidence: 90%
“…In off-resonant situations described by eqn (9) and (5) or (8), simple expressions for the transition (peak) voltages for both polarities (V 1 t V 2 t < 0) can be derived analytically 15,29 Eqn (9) ⇒ eV 1,2…”
Section: Basic Working Equationsmentioning
confidence: 99%
“…Thus, 'strong coupling' (applicable for extremely short distances or highly conjugated molecules) predicts the scaling voltage to be independent of the tunneling distance, V 0 ∝ ε 0 . 353 Yet, other scenarios predict more complicated relations, such as: V 0 ∝ √ε 0 /L or V 0 ∝ ε 0 /n, where L or n are the molecular length (Simmons) or the number of super-exchange steps, 347,354 respectively. Such reciprocal dependence of V 0 on L was reported for junctions made with saturated alkyl chains, 347 and is not necessarily an indication for tunneling through space.…”
Section: Voltage On Hg [V]mentioning
confidence: 99%
“…This value of adiabatic ionization energy excellently agrees with the experimental value of the lowest adiabatic one-electron binding energy (9.243 eV) measured by photoelectron spectroscopy. 51 This agreement may not be taken too seriously, given the fact that more elaborate quantum chemical methods-like equation-of motion coupled cluster singles and doubles (EOM-CCSD), 21,52 third-order algebraic diagrammatic construction (ADC(3)), 53 and outer valence Green's functions (OVGF) 51,52 -do not yield such a "perfect" agreement; still, this fact demonstrates that SIESTA results for charged molecules may be reasonably trusted.…”
Section: Preliminary Remarksmentioning
confidence: 99%