Abstract
We present a simple formula for determining the degree of coherence of molecular wires in which a single type of molecular moieties are connected for efficient long-range quantum transport. Using the recently developed reduced trajectory space analysis in combination with the on-the-fly filtered propagator functional path integral formalism, the degree of coherence of molecular wires is quantified in terms of the coherence length, the number of strongly correlated molecular units. By performing simulations on various molecular wires, we found that there exists a simple and general formula for the coherence length as a function of the electronic coupling and the reorganization energy. More importantly, the formula is applicable to electronic as well as photonic transfer systems and, thus, allows straightforward and systematic prediction of the quantum transport mechanism on a quantitative basis.
| Original language | English |
|---|---|
| Pages (from-to) | 1312-1316 |
| Number of pages | 5 |
| Journal | Journal of Physical Chemistry C |
| Volume | 114 |
| Issue number | 2 |
| DOIs | |
| Publication status | Published - 2010 Jan 21 |
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All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry
- Energy(all)
- Electronic, Optical and Magnetic Materials
- Surfaces, Coatings and Films
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Degree of coherence of single-component molecular wires : Dependence on length, coupling strength, and dissipative medium. / Kim, Heeyoung; Sim, Eun Ji.
In: Journal of Physical Chemistry C, Vol. 114, No. 2, 21.01.2010, p. 1312-1316.Research output: Contribution to journal › Article
TY - JOUR
T1 - Degree of coherence of single-component molecular wires
T2 - Dependence on length, coupling strength, and dissipative medium
AU - Kim, Heeyoung
AU - Sim, Eun Ji
PY - 2010/1/21
Y1 - 2010/1/21
N2 - We present a simple formula for determining the degree of coherence of molecular wires in which a single type of molecular moieties are connected for efficient long-range quantum transport. Using the recently developed reduced trajectory space analysis in combination with the on-the-fly filtered propagator functional path integral formalism, the degree of coherence of molecular wires is quantified in terms of the coherence length, the number of strongly correlated molecular units. By performing simulations on various molecular wires, we found that there exists a simple and general formula for the coherence length as a function of the electronic coupling and the reorganization energy. More importantly, the formula is applicable to electronic as well as photonic transfer systems and, thus, allows straightforward and systematic prediction of the quantum transport mechanism on a quantitative basis.
AB - We present a simple formula for determining the degree of coherence of molecular wires in which a single type of molecular moieties are connected for efficient long-range quantum transport. Using the recently developed reduced trajectory space analysis in combination with the on-the-fly filtered propagator functional path integral formalism, the degree of coherence of molecular wires is quantified in terms of the coherence length, the number of strongly correlated molecular units. By performing simulations on various molecular wires, we found that there exists a simple and general formula for the coherence length as a function of the electronic coupling and the reorganization energy. More importantly, the formula is applicable to electronic as well as photonic transfer systems and, thus, allows straightforward and systematic prediction of the quantum transport mechanism on a quantitative basis.
UR - http://www.scopus.com/inward/record.url?scp=75449105216&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=75449105216&partnerID=8YFLogxK
U2 - 10.1021/jp9092942
DO - 10.1021/jp9092942
M3 - Article
VL - 114
SP - 1312
EP - 1316
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
SN - 1932-7447
IS - 2
ER -