Advanced

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.
Please use this url to cite or link to this publication:
author
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
external identifiers
  • wos:000258290100043
  • scopus:50649123511
ISSN
1932-7447
DOI
10.1021/jp7118263
language
English
LU publication?
yes
id
e0589b60-d9c0-40e9-a603-f483450767be (old id 1252824)
date added to LUP
2008-11-03 13:46:26
date last changed
2017-11-19 03:27:09
@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},
  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},
  volume       = {112},
  year         = {2008},
}