München 2004 – scientific programme

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MO: Molekülphysik

MO 8: Theorie II

MO 8.2: Talk

Monday, March 22, 2004, 16:45–17:00, HS 355

Theoretical study of ultrafast electron-injection processes at dye-semiconductor interfaces — •Ivan Kondov¹, Michael Thoss¹, and Haobin Wang² — ¹Theoretische Chemie, Technische Universität München, 85748 Garching, Germany — ²Department of Chemistry and Biochemistry, MSC SC, New Mexico State University, Las Cruces, NM 88003, USA

A detailed study of photoinduced electron-transfer processes from an electronically excited state of a dye molecule to the conduction band of a semiconductor is presented. The approach is based on an Anderson-Newns type electronic Hamiltonian and a generic model for electron-vibrational coupling in heterogeneous electron transfer reactions. The results of quantum dynamical simulations for this model reveal the influence of coherent and dissipative vibrational motion on the electron-injection dynamics.

Furthermore, results of electronic calculations for different chromophores adsorbed at small TiO₂-clusters are presented which offer insight into the mechanism of electron-injection at dye-semiconductor interfaces.