Abstract
We present a simple method to compute the transmission coefficient of a quantum system embedded between two conducting electrodes. Starting from the solution of the time-dependent Schrodinger equation, we demonstrate the relationship between the temporal evolution of the state vector,ψ(t), initially localized on oneelectrode and the electronic transmission coefficient, T(E). We particularly emphasize the role of the oscillation frequency and the decay rate of ψ(t)in the line shape of T(E). This method is applied to the well-known problems ofthe single impurity, two-site systems and the benzene ring, where it agrees with well-accepted time-independent methods and gives new physical insight to the resonance and interference patterns widely observed in molecular junctions.
| Original language | English |
|---|---|
| Pages (from-to) | 5582-5592 |
| Number of pages | 11 |
| Journal | Journal of Physical Chemistry B |
| Volume | 115 |
| Issue number | 18 |
| DOIs | |
| Publication status | Published - May 12 2011 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Materials Chemistry
- Surfaces, Coatings and Films
Cite this
A time-dependent approach to electronic transmission in model molecular junctions. / Renaud, N.; Ratner, Mark A; Joachim, C.
In: Journal of Physical Chemistry B, Vol. 115, No. 18, 12.05.2011, p. 5582-5592.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - A time-dependent approach to electronic transmission in model molecular junctions
AU - Renaud, N.
AU - Ratner, Mark A
AU - Joachim, C.
PY - 2011/5/12
Y1 - 2011/5/12
N2 - We present a simple method to compute the transmission coefficient of a quantum system embedded between two conducting electrodes. Starting from the solution of the time-dependent Schrodinger equation, we demonstrate the relationship between the temporal evolution of the state vector,ψ(t), initially localized on oneelectrode and the electronic transmission coefficient, T(E). We particularly emphasize the role of the oscillation frequency and the decay rate of ψ(t)in the line shape of T(E). This method is applied to the well-known problems ofthe single impurity, two-site systems and the benzene ring, where it agrees with well-accepted time-independent methods and gives new physical insight to the resonance and interference patterns widely observed in molecular junctions.
AB - We present a simple method to compute the transmission coefficient of a quantum system embedded between two conducting electrodes. Starting from the solution of the time-dependent Schrodinger equation, we demonstrate the relationship between the temporal evolution of the state vector,ψ(t), initially localized on oneelectrode and the electronic transmission coefficient, T(E). We particularly emphasize the role of the oscillation frequency and the decay rate of ψ(t)in the line shape of T(E). This method is applied to the well-known problems ofthe single impurity, two-site systems and the benzene ring, where it agrees with well-accepted time-independent methods and gives new physical insight to the resonance and interference patterns widely observed in molecular junctions.
UR - http://www.scopus.com/inward/record.url?scp=79958194879&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=79958194879&partnerID=8YFLogxK
U2 - 10.1021/jp111384d
DO - 10.1021/jp111384d
M3 - Article
C2 - 21323330
AN - SCOPUS:79958194879
VL - 115
SP - 5582
EP - 5592
JO - Journal of Physical Chemistry B Materials
JF - Journal of Physical Chemistry B Materials
SN - 1520-6106
IS - 18
ER -