Dresden 2014 – scientific programme
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O: Fachverband Oberflächenphysik
O 62: Posters: Surface Reactions and Dynamics, Nanostructures
O 62.14: Poster
Wednesday, April 2, 2014, 17:30–21:00, P1
Dynamical Study of Electron Transfer in Alkanethiolate Self-Assembled Monolayers Adsorbed at the Au(111) Surface — •Veronika Prucker1, Pedro B. Coto1, Óscar Rubio-Pons1, Michel Bockstedte1, Haobin Wang2, and Michael Thoss1 — 1Institut für Theoretische Physik, Interdisziplinäres Zentrum für Molekulare Materialien (ICMM), Friedrich-Alexander-Universität Erlangen-Nürnberg, Staudtstr. 7/B2, D-91058 Erlangen, Germany — 2Department of Chemistry and Biochemistry, MSC 3C, New Mexico State University, Las Cruces, New Mexico 88003, USA
In this contribution, we present a dynamical ab-initio study of electron transfer (ET) in a series of self-assembled monolayers consisting of nitrile substituted short-chain alcanethiolate molecules on gold substrates. Employing a model Hamiltonian, which is parametrised by first principles electronic structure calculations [1], and dynamical simulations, we analyse the main factors underlying the ET process. In accordance to experiments [2,3], we demonstrate the dependence of the ET process on the molecular chain length and on the symmetry of the donor state, which allows to control the electron injection times even in the case of nearly degenerate donor states [4]. Additionally, we discuss the influence of electronic-vibrational coupling 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, accepted (2013).