This title appears in the Scientific Report :
2016
Please use the identifier:
http://hdl.handle.net/2128/10423 in citations.
Simulation of Electron Transfer and Electron Transport in Molecular Systems at Surfaces
Simulation of Electron Transfer and Electron Transport in Molecular Systems at Surfaces
We have investigated electron transfer and transport processes in several molecular systems adsorbed at metal surfaces using a methodology that combines first-principles electronic structure methods with quantum dynamics and transport approaches. Specifically, we have analysed the molecular factors...
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Personal Name(s): | Coto, P. B. |
---|---|
Hofmeister, C. / Prucker, V. / Weckbecker, D. / Thoss, M. (Corresponding author) | |
Contributing Institute: |
John von Neumann - Institut für Computing; NIC |
Published in: |
NIC Symposium 2016 |
Imprint: |
Jülich
Forschungszentrum Jülich GmbH, Zentralbibliothek
2016
|
Physical Description: |
133-140 |
Conference: | NIC Symposium 2016, Jülich (Germany), 2016-02-11 - 2016-02-12 |
Document Type: |
Contribution to a conference proceedings |
Research Program: |
Addenda |
Series Title: |
NIC Series
48 |
Link: |
OpenAccess OpenAccess |
Publikationsportal JuSER |
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520 | |a We have investigated electron transfer and transport processes in several molecular systems adsorbed at metal surfaces using a methodology that combines first-principles electronic structure methods with quantum dynamics and transport approaches. Specifically, we have analysed the molecular factors that control electron transfer in a series of nitrile-substituted alkanethiolate self-assembled monolayer models adsorbed at the Au(111) surface that differ in the size of the aliphatic spacer chain. In addition, we have analysed the possibility of using a proton transfer reaction triggered by an external electrostatic field as a novel mechanism for switching a molecular junction. To demonstrate the feasibility of the process, we have investigated electron transport in a junction containing a molecular bridge that can exist in two tautomeric forms, [2,5-(4-hydroxypyridine)] and 2,5-[4(1H)-pyridone], that exhibit very different conductance properties. | ||
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