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Temperature-dependent statistical behavior of single molecular conductance in aqueous solution
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: 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.

Place, publisher, year, edition, pages
2008. Vol. 130, no 21, 6674-+ p.
Keyword [en]
JUNCTIONS, TRANSPORT
Identifiers
URN: urn:nbn:se:kth:diva-12826DOI: 10.1021/ja8007648ISI: 000256158200011Scopus ID: 2-s2.0-44349181414OAI: oai:DiVA.org:kth-12826DiVA: diva2:319073
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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