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Title: Theory of ultrafast heterogeneous electron transfer: Contributions of direct charge transfer excitations to the absorbance

Abstract

Absorption spectra related to heterogeneous electron transfer are analyzed with the focus on direct charge transfer transition from the surface attached molecule into the semiconductor band states. The computations are based on a model of reduced dimensionality with a single intramolecular vibrational coordinate but a complete account for the continuum of conduction band states. The applicability of this model to perylene on TiO{sub 2} has been demonstrated in a series of earlier papers. Here, based on a time-dependent formulation, the absorbance is calculated with the inclusion of charge transfer excitations. A broad parameter set inspired by the perylene TiO{sub 2} systems is considered. In particular, the description generalizes the Fano effect to heterogeneous electron transfer reactions. Preliminary simulations of measured spectra are presented for perylene-catechol attached to TiO{sub 2}.

Authors:
; ;  [1]
  1. Department of Physics, University of Science and Technology Beijing, Xueyuan Road 30, Haidian District, 100083 Beijing (China)
Publication Date:
OSTI Identifier:
20991238
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 126; Journal Issue: 13; Other Information: DOI: 10.1063/1.2711438; (c) 2007 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ABSORPTION SPECTRA; CALCULATION METHODS; ELECTRON TRANSFER; EXCITATION; PERYLENE; PHOTOEMISSION; PYROCATECHOL; REACTION KINETICS; SEMICONDUCTOR MATERIALS; SIMULATION; TIME DEPENDENCE; TITANIUM OXIDES; VIBRATIONAL STATES

Citation Formats

Wang, Luxia, Willig, Frank, May, Volkhard, Fritz-Haber-Institut der MPG, Faradayweg 4-6, 14195 Berlin, and Institut fuer Physik, Humboldt-Universitaet zu Berlin, Newtonstrasse 15, D-12489 Berlin. Theory of ultrafast heterogeneous electron transfer: Contributions of direct charge transfer excitations to the absorbance. United States: N. p., 2007. Web. doi:10.1063/1.2711438.
Wang, Luxia, Willig, Frank, May, Volkhard, Fritz-Haber-Institut der MPG, Faradayweg 4-6, 14195 Berlin, & Institut fuer Physik, Humboldt-Universitaet zu Berlin, Newtonstrasse 15, D-12489 Berlin. Theory of ultrafast heterogeneous electron transfer: Contributions of direct charge transfer excitations to the absorbance. United States. https://doi.org/10.1063/1.2711438
Wang, Luxia, Willig, Frank, May, Volkhard, Fritz-Haber-Institut der MPG, Faradayweg 4-6, 14195 Berlin, and Institut fuer Physik, Humboldt-Universitaet zu Berlin, Newtonstrasse 15, D-12489 Berlin. 2007. "Theory of ultrafast heterogeneous electron transfer: Contributions of direct charge transfer excitations to the absorbance". United States. https://doi.org/10.1063/1.2711438.
@article{osti_20991238,
title = {Theory of ultrafast heterogeneous electron transfer: Contributions of direct charge transfer excitations to the absorbance},
author = {Wang, Luxia and Willig, Frank and May, Volkhard and Fritz-Haber-Institut der MPG, Faradayweg 4-6, 14195 Berlin and Institut fuer Physik, Humboldt-Universitaet zu Berlin, Newtonstrasse 15, D-12489 Berlin},
abstractNote = {Absorption spectra related to heterogeneous electron transfer are analyzed with the focus on direct charge transfer transition from the surface attached molecule into the semiconductor band states. The computations are based on a model of reduced dimensionality with a single intramolecular vibrational coordinate but a complete account for the continuum of conduction band states. The applicability of this model to perylene on TiO{sub 2} has been demonstrated in a series of earlier papers. Here, based on a time-dependent formulation, the absorbance is calculated with the inclusion of charge transfer excitations. A broad parameter set inspired by the perylene TiO{sub 2} systems is considered. In particular, the description generalizes the Fano effect to heterogeneous electron transfer reactions. Preliminary simulations of measured spectra are presented for perylene-catechol attached to TiO{sub 2}.},
doi = {10.1063/1.2711438},
url = {https://www.osti.gov/biblio/20991238}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 13,
volume = 126,
place = {United States},
year = {Sat Apr 07 00:00:00 EDT 2007},
month = {Sat Apr 07 00:00:00 EDT 2007}
}