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Dynamical simulation of photoinduced electron transfer reactions in dye-semiconductor systems with different anchor groups

Li, Jingrui ; Nilsing, Mattias ; Kondov, Ivan ; Wang, Haobin ; Persson, Petter LU ; Lunell, Sten and Thoss, Michael (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.
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author
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organization
publishing date
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}},
}