Regensburg 2013 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 58: Poster Session III (Solid-liquid interfaces; Scanning probe and other methods; Electronic structure theory; Spin-orbit interaction)
O 58.30: Poster
Mittwoch, 13. März 2013, 18:15–21:45, Poster B1
Dynamical Simulation of Photoinduced Electron Transfer in Nitrile-Substituted Alkanethiolate Self-Assembled Monolayers Adsorbed at the Au(111) Surface — •Veronika Prucker1, Pedro B. Coto2, Óscar Rubio-Pons1, Michel Bockstedte1, Haobin Wang3, and Michael Thoss1 — 1Institut für Theoretische Physik, Interdisziplinäres Zentrum für Molekulare Materialien, Friedrich-Alexander-Universität Erlangen-Nürnberg, Staudtstr. 7/B2, D-91058 Erlangen, Germany — 2Departamento de Química-Física, Universidad de Alcalá, Alcalá de Henares, Madrid, Spain — 3Department of Chemistry and Biochemistry, MSC 3C, New Mexico State University, Las Cruces, New Mexico 88003, USA
Photoinduced electron transfer dynamics in self-assembled monolayers consisting of nitrile substituted short-chain alkanethiolate molecules adsorbed at the Au(111) surface is studied. The method employed is based on a model Hamiltonian, which is determined by first-principles electronic structure calculations [1], and dynamical simulations. In comparison with experimental results [2], we analyze the influence of the orbital-symmetry of the donor state and the length of the aliphatic spacer chain of the monolayer on the electron transfer process. Moreover, the mechanisms controlling the electron transfer times are discussed.
[1] I. Kondov et al., J. Phys. Chem. C 111, 11970 (2007).
[2] F. Blobner et al., J. Phys. Chem. Lett. 3, 436 (2012).