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Quantum Chemical Study of Photoinjection Processes in Sensitized TiO2 Nanoparticles

Persson, Petter LU ; Bergström, R. and Lunell, S. (2000) In The Journal of Physical Chemistry Part B 104(44). p.10348-10351
Abstract
Results from quantum chemical INDO/S-CI calculations of the absorption properties of anatase TiO2 nanoparticles sensitized by catechol and benzoic acid are reported. Experimental observations that catechol causes a strong shift in the TiO2 absorption threshold, while benzoic acid does not, are explained from the calculations which indicate that only catechol introduces electronic levels in the TiO2 band gap. The 420 nm excitation in the TiO2 + catechol system responsible for the shift is seen to be a charge-transfer excitation from the catechol π HOMO orbital to Ti(3d) levels at the bottom of the conduction band. A direct photoinjection scheme which does not involve excited states of the adsorbate is proposed to account for the electron... (More)
Results from quantum chemical INDO/S-CI calculations of the absorption properties of anatase TiO2 nanoparticles sensitized by catechol and benzoic acid are reported. Experimental observations that catechol causes a strong shift in the TiO2 absorption threshold, while benzoic acid does not, are explained from the calculations which indicate that only catechol introduces electronic levels in the TiO2 band gap. The 420 nm excitation in the TiO2 + catechol system responsible for the shift is seen to be a charge-transfer excitation from the catechol π HOMO orbital to Ti(3d) levels at the bottom of the conduction band. A direct photoinjection scheme which does not involve excited states of the adsorbate is proposed to account for the electron injection process. (Less)
Please use this url to cite or link to this publication:
author
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of Physical Chemistry Part B
volume
104
issue
44
pages
10348 - 10351
publisher
The American Chemical Society
ISSN
1520-5207
DOI
10.1021/jp002550p
language
English
LU publication?
no
id
6e34e075-00a3-44c7-9169-173961737d98 (old id 1457902)
date added to LUP
2009-08-27 16:32:27
date last changed
2016-06-29 09:18:32
@article{6e34e075-00a3-44c7-9169-173961737d98,
  abstract     = {Results from quantum chemical INDO/S-CI calculations of the absorption properties of anatase TiO2 nanoparticles sensitized by catechol and benzoic acid are reported. Experimental observations that catechol causes a strong shift in the TiO2 absorption threshold, while benzoic acid does not, are explained from the calculations which indicate that only catechol introduces electronic levels in the TiO2 band gap. The 420 nm excitation in the TiO2 + catechol system responsible for the shift is seen to be a charge-transfer excitation from the catechol π HOMO orbital to Ti(3d) levels at the bottom of the conduction band. A direct photoinjection scheme which does not involve excited states of the adsorbate is proposed to account for the electron injection process.},
  author       = {Persson, Petter and Bergström, R. and Lunell, S.},
  issn         = {1520-5207},
  language     = {eng},
  number       = {44},
  pages        = {10348--10351},
  publisher    = {The American Chemical Society},
  series       = {The Journal of Physical Chemistry Part B},
  title        = {Quantum Chemical Study of Photoinjection Processes in Sensitized TiO2 Nanoparticles},
  url          = {http://dx.doi.org/10.1021/jp002550p},
  volume       = {104},
  year         = {2000},
}