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Theory of current-induced dynamics in molecular-scale devices
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10.1063/1.2172607
/content/aip/journal/jcp/124/8/10.1063/1.2172607
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/8/10.1063/1.2172607

Figures

Image of FIG. 1.
FIG. 1.

Potential energy curves for the neutral (solid curve) and charged (dashed curve) states of the junction for an equilibrium displacement of . The van der Waals interaction is modeled as a Lennard-Jones function with the set of parameters computed in Ref. 76. The inset illustrates schematically our model junction (see Ref. 17 for details), indicating the interelectrode distance and the distance of the center of mass from the nearest electrode.

Image of FIG. 2.
FIG. 2.

The bound-bound probability amplitudes of Eq. (14) for [(a)–(c)] harmonic potential energy curves with the force constant for the molecular junction and (d) the full (anharmonic) junction potential. The numerical results (solid curves) are shown along with their fits to Lorentzian functions (dashed curves). The resonance lifetime varies from the sudden to the adiabatic limit: (a) , (b) , and (c) . The equilibrium displacement in all panels is .

Image of FIG. 3.
FIG. 3.

The bound-bound probability amplitudes of Eq. (14) for the anharmonic junction potential with different values of (a) the equilibrium displacement and (b) the resonance lifetime. In panel (a) (solid), (dashed), (dot-dashed), and (dotted). In panel (b) (solid), (dashed), (dot-dashed), and (dotted).

Image of FIG. 4.
FIG. 4.

The variation of the resonance width and position (relative to the Fermi energy level) with the center-of-mass coordinate and the bias voltage for a junction with (see Fig. 1).

Image of FIG. 5.
FIG. 5.

The bound-bound probability amplitudes for the junction potential with coordinate-dependent (solid) and coordinate-independent (dotted) self-energies for several values of . The result for has been scaled down by a factor of 2 to allow plotting on the same scale. The self-energy data were extracted from the resonance peak of Ref. 17. Inset: Expectation value of the center-of-mass coordinate vs time for coordinate-dependent (solid) and coordinate-independent (dashed) lifetimes.

Image of FIG. 6.
FIG. 6.

The rate of molecular excitation to the vibrational level for the anharmonic junction potential with coordinate-dependent (solid) and coordinate-independent (dashed) self-energies. The result for has been scaled down by a factor of 2 to allow plotting on the same scale. The self-energy data were extracted from the resonance peak of Ref. 17.

Image of FIG. 7.
FIG. 7.

The bound-free probabilities of Eq. (22) vs the energy transfer with (a) , (b) , (c) , and (d) . The initial electron energy is (solid), (dashed), and (dot-dashed).

Image of FIG. 8.
FIG. 8.

The bound-free probabilities of Eq. (22) vs the incident electron energy for (a) , (b) , (c) , and (d) . The energy transferred is (solid), (dashed), (dot-dashed), and (dotted).

Tables

Generic image for table
Table I.

Computational parameters.

Generic image for table
Table II.

Converged fitting parameters from wave packet calculations and expected results according to Eq. (27).

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/content/aip/journal/jcp/124/8/10.1063/1.2172607
2006-02-23
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theory of current-induced dynamics in molecular-scale devices
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/8/10.1063/1.2172607
10.1063/1.2172607
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