Dynamical simulation of photoinduced electron transfer reactions in dye-semiconductor systems with different anchor groups
(2008) In Journal of Physical Chemistry C 112(32). p.12326-12333- Abstract
- 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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1252824
- author
- Li, Jingrui ; Nilsing, Mattias ; Kondov, Ivan ; Wang, Haobin ; Persson, Petter LU ; Lunell, Sten and Thoss, Michael
- organization
- publishing date
- 2008
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Physical Chemistry C
- volume
- 112
- issue
- 32
- pages
- 12326 - 12333
- publisher
- The American Chemical Society (ACS)
- external identifiers
-
- wos:000258290100043
- scopus:50649123511
- ISSN
- 1932-7447
- DOI
- 10.1021/jp7118263
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)
- id
- e0589b60-d9c0-40e9-a603-f483450767be (old id 1252824)
- date added to LUP
- 2016-04-01 11:43:21
- date last changed
- 2022-04-28 19:00:46
@article{e0589b60-d9c0-40e9-a603-f483450767be, abstract = {{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.}}, author = {{Li, Jingrui and Nilsing, Mattias and Kondov, Ivan and Wang, Haobin and Persson, Petter and Lunell, Sten and Thoss, Michael}}, issn = {{1932-7447}}, language = {{eng}}, number = {{32}}, pages = {{12326--12333}}, publisher = {{The American Chemical Society (ACS)}}, series = {{Journal of Physical Chemistry C}}, title = {{Dynamical simulation of photoinduced electron transfer reactions in dye-semiconductor systems with different anchor groups}}, url = {{http://dx.doi.org/10.1021/jp7118263}}, doi = {{10.1021/jp7118263}}, volume = {{112}}, year = {{2008}}, }