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Field Effects on the Statistical Behavior of the Molecular Conductance in a Single Molecular Junction in Aqueous Solution
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0003-0007-0394
2010 (English)In: NANO RES, ISSN 1998-0124, Vol. 3, no 5, 350-355 p.Article in journal (Refereed) Published
Abstract [en]

We have combined molecular dynamics simulations with first-principles calculations to study electron transport in a single molecular junction of perylene tetracarboxylic diimide (PTCDI) in aqueous solution under external electric gate fields. It is found that the statistics of the molecular conductance are very sensitive to the strength of the electric field. The statistics of the molecular conductance are strongly associated with the thermal fluctuation of the water molecules around the PTCDI molecule. Our simulations reproduce the experimentally observed three orders of magnitude enhancement of the conductance, as well as the temperature dependent conductance, under the electrochemical gates. The effects of the molecular polarization and the dipole rearrangement of the aqueous solution are also discussed.

Place, publisher, year, edition, pages
2010. Vol. 3, no 5, 350-355 p.
Keyword [en]
Molecular junction, field effect, solvent effect, temperature effect, statistical behavior, ELECTROCHEMICAL GATE, ELECTRON-TRANSPORT, CHARGE-TRANSPORT, MODULATION
URN: urn:nbn:se:kth:diva-13843DOI: 10.1007/s12274-010-1038-9ISI: 000278134800005ScopusID: 2-s2.0-77953021092OAI: diva2:327705
QC 20100630Available from: 2010-06-30 Created: 2010-06-30 Last updated: 2010-12-15Bibliographically 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.
Trita-BIO-Report, ISSN 1654-2312 ; 2010:6
molecular electronics
National Category
Theoretical Chemistry
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)
QC20100630Available from: 2010-05-12 Created: 2010-05-05 Last updated: 2010-06-30Bibliographically approved

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