Quantum Chemical Calculations of the Influence of Anchor-Cum-Spacer Groups on Femtosecond Electron Transfer Times in Dye-Sensitized Semiconductor Nanocrystals

Autor:	Petter Persson, Maria J. Lundqvist, William A. Goddard, Frank Willig, Ralph Ernstorfer
Rok vydání:	2006
Předmět:	Formic acid Chromophore Computer Science Applications chemistry.chemical_compound Electron transfer Nanocrystal chemistry Computational chemistry Femtosecond Physical chemistry Density functional theory Physical and Theoretical Chemistry Perylene Acrylic acid
Zdroj:	Journal of Chemical Theory and Computation. 2:441-451
ISSN:	1549-9626 1549-9618
DOI:	10.1021/ct050141x
Popis:	Electronic properties of dye-sensitized semiconductor nanocrystals, consisting of perylene (Pe) chromophores attached to 2 nm TiO2 nanocrystals via different anchor-cum-spacer groups, have been studied theoretically using density functional theory (DFT) cluster calculations. Approximate effective electronic coupling strengths for the heterogeneous electron-transfer interaction have been extracted from the calculated electronic structures and are used to estimate femtosecond electron-transfer times theoretically. Results are presented for perylenes attached to the TiO2 via formic acid (Pe-COOH), propionic acid (Pe-CH2-CH2-COOH), and acrylic acid (Pe-CH [Formula: see text] CH-COOH). The calculated electron transfer times are between 5 and 10 fs with the formic acid and the conjugated acrylic acid bridges and about 35 fs with the saturated propionic acid bridge. The calculated electron injection times are of the same order of magnitude as the corresponding experimental values and qualitatively follow the experimental trend with respect to the influence of the different substitutions on the injection times.
Databáze:	OpenAIRE
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