DOI: 10.1063/1.2159490. A generalized quantum chemical approach for elastic and inelastic electron transports in molecular electronics devices

A generalized quantum chemical approach for elastic and inelastic electron transports in molecular electronics devices

10.1063/1.2159490

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A generalized quantum chemical approach for electron transport in molecular devices is developed. It allows one to treat devices where the metal electrodes and the molecule are either chemically or physically bonded on equal footing. An extension to include the vibration motions of the molecule has also been implemented which has produced the inelastic electron-tunneling spectroscopy of molecular electronics devices with unprecedented accuracy. Important information about the structure of the molecule and of metal-molecule contacts that are not accessible in the experiment are revealed. The calculated current-voltage (I-V) characteristics of different molecular devices, including benzene-1,4-dithiolate, octanemonothiolate [H(CH2)8S], and octanedithiolate [S(CH2)8S] bonded to gold electrodes, are in very good agreement with experimental measurements.

Bibliography

Jiang, J., Kula, M., & Luo, Y. (2006). A generalized quantum chemical approach for elastic and inelastic electron transports in molecular electronics devices. The Journal of Chemical Physics, 124(3).

Authors 3

Jun Jiang (first)
Mathias Kula (additional)
Yi Luo (additional)

References 46 Referenced 63

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Dates

Type	When
Created	19 years, 7 months ago (Jan. 17, 2006, 6:22 p.m.)
Deposited	2 years, 1 month ago (July 15, 2023, 2:55 a.m.)
Indexed	1 month ago (July 30, 2025, 6:46 a.m.)
Issued	19 years, 7 months ago (Jan. 19, 2006)
Published	19 years, 7 months ago (Jan. 19, 2006)
Published Online	19 years, 7 months ago (Jan. 19, 2006)
Published Print	19 years, 7 months ago (Jan. 21, 2006)

Funders 0

None

BibTeX

@article{Jiang_2006, title={A generalized quantum chemical approach for elastic and inelastic electron transports in molecular electronics devices}, volume={124}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2159490}, DOI={10.1063/1.2159490}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Jiang, Jun and Kula, Mathias and Luo, Yi}, year={2006}, month=jan }

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