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Multi-Scale Modelling of Electron Transport in Molecular Devices
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
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: urn:nbn:se:kth:diva-10226ISBN: 978-91-7415-302-6 (print)OAI: oai:DiVA.org:kth-10226DiVA: diva2:211631
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
List of papers
1. Temperature-dependent statistical behavior of single molecular conductance in aqueous solution
Open this publication in new window or tab >>Temperature-dependent statistical behavior of single molecular conductance in aqueous solution
2008 (English)In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 130, no 21, 6674-+ p.Article in journal (Refereed) Published
Abstract [en]

We have combined molecular dynamics simulations with first principles calculations to study electron 4 transport in a single molecule of perylene tetracarboxylic diimide (PTCDI) sandwiched between two gold electrodes with an aqueous electrolyte. This combination has for the first time allowed one to reveal statistical behavior of molecular conductance in solution at different temperatures and to produce conductance histograms that can be directly compared with experiments. Our calculations show that experimentally observed temperature-dependent conductance ran be attributed to the thermal effect on the hydrogen bonding network around the molecule and can be described by the radial distribution of water molecules surrounding the oxygen atom in the PTCDI molecule.

Keyword
JUNCTIONS, TRANSPORT
Identifiers
urn:nbn:se:kth:diva-12826 (URN)10.1021/ja8007648 (DOI)000256158200011 ()2-s2.0-44349181414 (Scopus ID)
Note
QC20100630Available from: 2010-05-12 Created: 2010-05-12 Last updated: 2017-12-12Bibliographically approved
2. Identification of switching mechanism in molecular junctions by inelastic electron tunneling spectroscopy
Open this publication in new window or tab >>Identification of switching mechanism in molecular junctions by inelastic electron tunneling spectroscopy
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.

Keyword
NEGATIVE DIFFERENTIAL RESISTANCE, SINGLE-MOLECULE, CONDUCTANCE, TRANSPORT, DEVICES, DENSITY
Identifiers
urn:nbn:se:kth:diva-12828 (URN)10.1021/jp800884g (DOI)000257724100062 ()2-s2.0-49149110910 (Scopus ID)
Note
QC20100630Available from: 2010-05-12 Created: 2010-05-12 Last updated: 2017-12-12Bibliographically approved
3. Statistical Behavior of Electrochemical Single Molecular Field Effect Transistor
Open this publication in new window or tab >>Statistical Behavior of Electrochemical Single Molecular Field Effect Transistor
2009 (English)In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126Article in journal (Refereed) Submitted
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-25061 (URN)
Note
QS 20120315Available from: 2010-10-07 Created: 2010-10-07 Last updated: 2017-12-12Bibliographically approved

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Citation style
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