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Dynamical simulation of photoinduced electron transfer reactions in dye-semiconductor systems with different anchor groups
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
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2008 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 112, no 32, 12326-12333 p.Article in journal (Refereed) Published
Abstract [en]

Photoinduced electron transfer processes in dye-semiconductor systems are studied employing a recently proposed method based on a model Hamiltonian where the parameters are determined by first-principles electronic structure calculations. The systems investigated include the molecules pyridine and perylene, which are anchored via phosphonic or carboxylic acid groups to a titanium dioxide nanocluster. The dynamics of the electron injection process is analyzed in some detail. Furthermore, the applicability of different rate theories to characterize the electron transfer dynamics is discussed.

Place, publisher, year, edition, pages
2008. Vol. 112, no 32, 12326-12333 p.
National Category
Chemical Sciences
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URN: urn:nbn:se:uu:diva-109145DOI: 10.1021/jp7118263ISI: 000258290100043OAI: oai:DiVA.org:uu-109145DiVA: diva2:248974
Available from: 2009-10-09 Created: 2009-10-09 Last updated: 2017-12-13Bibliographically approved

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