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

Prucker V, Rubio-Pons O, Bockstedte MG, Wang H, Brana Coto P, Thoss M (2013)

Publication Type: Journal article

Publication year: 2013

Journal

Journal of Physical Chemistry C American Chemical Society

Publisher: American Chemical Society

Book Volume: 117

Pages Range: 25334-25342

Journal Issue: 48

DOI: 10.1021/jp4091848

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.

Authors with CRIS profile

Veronika Prucker Professur für Theoretische Physik mit dem Schwerpunkt Molekulare Materialien Michel Georg Bockstedte Lehrstuhl für Theoretische Festkörperphysik Pedro Brana Coto Professur für Theoretische Physik mit dem Schwerpunkt Molekulare Materialien Michael Thoss Professur für Theoretische Physik mit dem Schwerpunkt Molekulare Materialien

Additional Organisation(s)

Exzellenz-Cluster Engineering of Advanced Materials

Involved external institutions

New Mexico State University (NMSU) US United States (USA) (US)

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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