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

Beitrag in einer Fachzeitschrift


Details zur Publikation

Autorinnen und Autoren: Prucker V, Rubio-Pons O, Bockstedte MG, Wang H, Brana Coto P, Thoss M
Zeitschrift: Journal of Physical Chemistry C
Verlag: American Chemical Society
Jahr der Veröffentlichung: 2013
Band: 117
Heftnummer: 48
Seitenbereich: 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-Autorinnen und Autoren / FAU-Herausgeberinnen und Herausgeber

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


Zusätzliche Organisationseinheit(en)
Exzellenz-Cluster Engineering of Advanced Materials


Einrichtungen weiterer Autorinnen und Autoren

New Mexico State University (NMSU)


Forschungsbereiche

B Nanoelectronic Materials
Exzellenz-Cluster Engineering of Advanced Materials


Zitierweisen

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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Zuletzt aktualisiert 2019-06-08 um 09:05