Berlin 2015 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 96: Ultrafast Electron Dynamics at Surfaces and Interfaces
O 96.7: Vortrag
Freitag, 20. März 2015, 12:15–12:30, MA 004
Theoretical Study of Ultrafast Electron Transfer in Alkanethiolate Self-Assembled Monolayers at the Au(111) Surface — •Veronika Prucker1, Pedro B. Coto1, Michel Bockstedte1, Haobin Wang2, and Michael Thoss1 — 1Institut für Theoretische Physik und Interdisziplinäres Zentrum für Molekulare Materialien (ICMM), Friedrich-Alexander-Universität Erlangen-Nürnberg, Staudtstr. 7/B2, D-91058 Erlangen, Germany — 2Department of Chemistry, University of Colorado, Denver, CO 80217, USA
The dynamics of ultrafast electron transfer (ET) processes in self-assembled monolayers consisting of nitrile substituted short-chain alkanethiolate molecules on gold substrates is investigated. Employing a model Hamiltonian, which is parametrized by first principles electronic structure calculations [1], and dynamical simulations, we analyze the basic mechanism underlying the ET process. The results show, in accordance with experiments [2,3], a dependence on the molecular chain length and on the symmetry of the donor states [4]. Additionally, we discuss the influence of partly occupied substrate states at the Fermi edge on the ET process.
[1] I. Kondov et al., J. Phys. Chem. C 111, 11970 (2007).
[2] F. Blobner et al., J. Phys. Chem. Lett. 3, 436 (2012).
[3] P. Kao et al., J. Phys. Chem. C 114, 13766 (2010).
[4] V. Prucker et al., J. Phys. Chem. C 117, 25334 (2013).