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Current-voltage characteristics of single molecular junction: Dimensionality of metal contacts
KTH, Superseded Departments, Biotechnology.ORCID iD: 0000-0003-0007-0394
2003 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 119, no 9, 4923-4928 p.Article in journal (Refereed) Published
Abstract [en]

Formalisms for current-voltage (I-V) characteristics of a single molecular junction with electrodes possessing one-, two-, and three-dimensional energy distributions are derived and compared in the framework of elastic scattering theory. Model calculations on a device constituted of 1,4 benzene-dithiolate molecule chemically bonded to two gold electrodes are carried out using hybrid density functional theory. It is shown that the dimensionality of metal contacts has a strong effect on the I-V characteristics of the molecular junction, in particular the shape of the conductance curves. Good agreement with experimental I-V curves has been found for the case of the three-dimensional electron system.

Place, publisher, year, edition, pages
2003. Vol. 119, no 9, 4923-4928 p.
Keyword [en]
transport-properties, carbon nanotube, conductance, wires, resistance, formalism, device, model
URN: urn:nbn:se:kth:diva-22747DOI: 10.1063/1.1597197ISI: 000184775200037OAI: diva2:341445
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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