This title appears in the Scientific Report : 2016 

Simulation of Electron Transfer and Electron Transport in Molecular Systems at Surfaces
Coto, P. B.
Hofmeister, C. / Prucker, V. / Weckbecker, D. / Thoss, M. (Corresponding author)
John von Neumann - Institut für Computing; NIC
NIC Symposium 2016
Jülich Forschungszentrum Jülich GmbH, Zentralbibliothek 2016
133-140
NIC Symposium 2016, Jülich (Germany), 2016-02-11 - 2016-02-12
Contribution to a conference proceedings
ohne Topic
NIC Series 48
OpenAccess
OpenAccess
Please use the identifier: http://hdl.handle.net/2128/10423 in citations.
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.