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Time-Dependent Current Through Molecular Junctions: Analysis in State Space
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.ORCID-id: 0000-0003-0007-0394
(Engelska)Manuskript (preprint) (Övrigt vetenskapligt)
Identifikatorer
URN: urn:nbn:se:kth:diva-13846OAI: oai:DiVA.org:kth-13846DiVA, id: diva2:327711
Anmärkning
QC20100630Tillgänglig från: 2010-06-30 Skapad: 2010-06-30 Senast uppdaterad: 2010-06-30Bibliografiskt granskad
Ingår i avhandling
1. Dynamic Effects on Electron Transport in Molecular Electronic Devices
Öppna denna publikation i ny flik eller fönster >>Dynamic Effects on Electron Transport in Molecular Electronic Devices
2010 (Engelska)Doktorsavhandling, sammanläggning (Övrigt vetenskapligt)
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.

Ort, förlag, år, upplaga, sidor
Stockholm: KTH, 2010. s. 67
Serie
Trita-BIO-Report, ISSN 1654-2312 ; 2010:6
Nyckelord
molecular electronics
Nationell ämneskategori
Teoretisk kemi
Identifikatorer
urn:nbn:se:kth:diva-12676 (URN)978-91-7415-604-1 (ISBN)
Disputation
2010-06-09, FD41, Albanova University Center, Roslagstullsbacken, Stockholm, 10:00 (Engelska)
Opponent
Handledare
Anmärkning
QC20100630Tillgänglig från: 2010-05-12 Skapad: 2010-05-05 Senast uppdaterad: 2010-06-30Bibliografiskt granskad

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