Dynamical simulation of photoinduced electron transfer reactions in dye-semiconductor systems with different anchor groups
2008 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, Vol. 112, no 32, 12326-12333 p.Article in journal (Refereed) Published
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.
IdentifiersURN: urn:nbn:se:uu:diva-109145DOI: 10.1021/jp7118263ISI: 000258290100043OAI: oai:DiVA.org:uu-109145DiVA: diva2:248974