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Identification of switching mechanism in molecular junctions by inelastic electron tunneling spectroscopy
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0003-0007-0394
2008 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 112, no 29, 11018-11022 p.Article in journal (Refereed) Published
Abstract [en]

We present first-principles studies on electron transport properties of Pd-dithiolated oligoaniline-Pd molecular junctions. It is to demonstrate the possibility of using inelastic electron tunneling spectroscopy (IETS) to identify the switching mechanism in the molecular junction. Calculations have successfully reproduced the experimentally observed conductance switching behavior and the corresponding inelastic electron tunneling spectra. It is shown that the conductance switching is induced by conformation changes of the intercalated dithiolated oligoaniline in the junctions rather than oxidation/reduction as proposed earlier. Among three possible isomers, the low and high conductance states are related to two symmetrical structures. The possible involvement of asymmetric structure is discussed. It is revealed that chemical bonds between the terminal S atom and Pd electrodes are quite weak with relatively long bond distances.

Place, publisher, year, edition, pages
2008. Vol. 112, no 29, 11018-11022 p.
Keyword [en]
NEGATIVE DIFFERENTIAL RESISTANCE, SINGLE-MOLECULE, CONDUCTANCE, TRANSPORT, DEVICES, DENSITY
Identifiers
URN: urn:nbn:se:kth:diva-12828DOI: 10.1021/jp800884gISI: 000257724100062Scopus ID: 2-s2.0-49149110910OAI: oai:DiVA.org:kth-12828DiVA: diva2:319075
Note
QC20100630Available from: 2010-05-12 Created: 2010-05-12 Last updated: 2017-12-12Bibliographically approved
In thesis
1. Dynamic Effects on Electron Transport in Molecular Electronic Devices
Open this publication in new window or tab >>Dynamic Effects on Electron Transport in Molecular Electronic Devices
2010 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

HTML clipboardIn this thesis, dynamic effects on electron transport in molecular electronic devices are presented. Special attention is paid to the dynamics of atomic motions of bridged molecules, thermal motions of surrounding solvents, and many-body electron correlations in molecular junctions.

In the framework of single-body Green’s function, the effect of nuclear motions on electron transport in molecular junctions is introduced on the basis of Born-Oppenheimer approximation. Contributions to electron transport from electron-vibration coupling are investigated from the second derivative of current-voltage characteristics, in which each peak is corresponding to a normal mode of the vibration. The inelastic-tunneling spectrum is thus a useful tool in probing the molecular conformations in molecular junctions. By taking account of the many-body interaction between electrons in the scattering region, both time-independent and time-dependent many-body Green’s function formula based on timedependent density functional theory have been developed, in which the concept of state of the system is used to provide insight into the correlation effect on electron transport in molecular devices.

An effective approach that combines molecular dynamics simulations and first principles calculations has also been developed to study the statistical behavior of electron transport in electro-chemically gated molecular junctions. The effect of thermal motions of polar water molecules on electron transport at different temperatures has been found to be closely related to the temperature-dependent dynamical hydrogen bond network.

Place, publisher, year, edition, pages
Stockholm: KTH, 2010. 67 p.
Series
Trita-BIO-Report, ISSN 1654-2312 ; 2010:6
Keyword
molecular electronics
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-12676 (URN)978-91-7415-604-1 (ISBN)
Public defence
2010-06-09, FD41, Albanova University Center, Roslagstullsbacken, Stockholm, 10:00 (English)
Opponent
Supervisors
Note
QC20100630Available from: 2010-05-12 Created: 2010-05-05 Last updated: 2010-06-30Bibliographically approved
2. Multi-Scale Modelling of Electron Transport in Molecular Devices
Open this publication in new window or tab >>Multi-Scale Modelling of Electron Transport in Molecular Devices
2009 (English)Licentiate thesis, comprehensive summary (Other academic)
Place, publisher, year, edition, pages
Stockholm: KTH, 2009. 70 p.
Series
Trita-BIO-Report, ISSN 1654-2312 ; 2009:10
Identifiers
urn:nbn:se:kth:diva-10226 (URN)978-91-7415-302-6 (ISBN)
Presentation
2009-05-12, RB15, Roslagstullsbacken 15, AlbaNova, 10:30 (English)
Supervisors
Available from: 2009-05-07 Created: 2009-04-16 Last updated: 2010-11-03Bibliographically approved

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