Dynamical Simulation of Electron Transfer Processes in Alkanethiolate Self-Assembled Monolayers at the Au(111) Surface

Journal article


Publication Details

Author(s): Prucker V, Rubio-Pons O, Bockstedte MG, Wang H, Brana Coto P, Thoss M
Journal: Journal of Physical Chemistry C
Publisher: American Chemical Society
Publication year: 2013
Volume: 117
Journal issue: 48
Pages range: 25334-25342
ISSN: 1932-7447
eISSN: 1932-7455


Abstract

Electron transfer is investigated in a series of self-assembled monolayers (SAMs) consisting of nitrile-substituted short chain alkanethiolate molecules adsorbed at the Au(111) surface. Using first-principles methods and a model electron transfer Hamiltonian, we analyze the main factors controlling, at the molecular level, the electron injection times from donor states localized at the tail group of the SAM into the Au(111) substrate. We show that the donor-acceptor electronic couplings depend significantly on the orbital symmetry of the donor state and the length of the aliphatic spacer chain of the SAM. The dependence on the donor state symmetry and on the molecular structure of the linker can be used to control the electron injection times even in situations where the energy separation between the donor states is smaller than their width. © 2013 American Chemical Society.


FAU Authors / FAU Editors

Bockstedte, Michel Georg PD Dr.
Lehrstuhl für Theoretische Festkörperphysik
Brana Coto, Pedro Dr.
Professur für Theoretische Physik mit dem Schwerpunkt Elektronentransport in Molekülen
Prucker, Veronika
Professur für Theoretische Physik mit dem Schwerpunkt Elektronentransport in Molekülen
Thoss, Michael Prof. Dr.
Professur für Theoretische Physik mit dem Schwerpunkt Elektronentransport in Molekülen


Additional Organisation
Exzellenz-Cluster Engineering of Advanced Materials


External institutions with authors

New Mexico State University (NMSU)


Research Fields

B Nanoelectronic Materials
Exzellenz-Cluster Engineering of Advanced Materials


How to cite

APA:
Prucker, V., Rubio-Pons, O., Bockstedte, M.G., Wang, H., Brana Coto, P., & Thoss, M. (2013). Dynamical Simulation of Electron Transfer Processes in Alkanethiolate Self-Assembled Monolayers at the Au(111) Surface. Journal of Physical Chemistry C, 117(48), 25334-25342. https://dx.doi.org/10.1021/jp4091848

MLA:
Prucker, Veronika, et al. "Dynamical Simulation of Electron Transfer Processes in Alkanethiolate Self-Assembled Monolayers at the Au(111) Surface." Journal of Physical Chemistry C 117.48 (2013): 25334-25342.

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Last updated on 2019-06-08 at 09:05

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