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Spacer and anchor effects on the electronic coupling in ruthenium-bis-terpyridine dye-sensitized TiO2 nanocrystals studied by DFT

Lundqvist, Maria J. ; Nilsing, Mattias ; Lunell, Sten ; Akermark, Bjorn and Persson, Petter LU (2006) In The Journal of Physical Chemistry Part B 110(41). p.20513-20525
Abstract
Structural and electronic properties of TiO2 nanoparticles sensitized with a set of RuII(tpy)(2) based dyes have been investigated using density functional theory (DFT) calculations combined with time-dependent (TD) DFT calculations. The effects of carboxylic and phosphonic acid anchor groups, as well as a phenylene spacer group, on the optical properties of the dyes and the electronic interactions in the dye-sensitized TiO2 nanoparticles have been investigated. Inclusion of explicit counterions in the modeling shows that the description of the environment is important in order to obtain a realistic interfacial energy level alignment. A comparison of calculated electronic coupling strengths suggests that both the nature of the anchor group... (More)
Structural and electronic properties of TiO2 nanoparticles sensitized with a set of RuII(tpy)(2) based dyes have been investigated using density functional theory (DFT) calculations combined with time-dependent (TD) DFT calculations. The effects of carboxylic and phosphonic acid anchor groups, as well as a phenylene spacer group, on the optical properties of the dyes and the electronic interactions in the dye-sensitized TiO2 nanoparticles have been investigated. Inclusion of explicit counterions in the modeling shows that the description of the environment is important in order to obtain a realistic interfacial energy level alignment. A comparison of calculated electronic coupling strengths suggests that both the nature of the anchor group and the inclusion of the phenylene spacer group are capable of significantly influencing electron-transfer rates across the dye-metal oxide interface. (Less)
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author
; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of Physical Chemistry Part B
volume
110
issue
41
pages
20513 - 20525
publisher
The American Chemical Society (ACS)
external identifiers
  • wos:000241192200066
  • scopus:33751375850
ISSN
1520-5207
DOI
10.1021/jp064045j
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
4c545ccb-3c5f-4ae0-a1a3-e107f9111e3e (old id 387924)
date added to LUP
2016-04-01 15:18:09
date last changed
2020-12-22 02:06:26
@article{4c545ccb-3c5f-4ae0-a1a3-e107f9111e3e,
  abstract     = {Structural and electronic properties of TiO2 nanoparticles sensitized with a set of RuII(tpy)(2) based dyes have been investigated using density functional theory (DFT) calculations combined with time-dependent (TD) DFT calculations. The effects of carboxylic and phosphonic acid anchor groups, as well as a phenylene spacer group, on the optical properties of the dyes and the electronic interactions in the dye-sensitized TiO2 nanoparticles have been investigated. Inclusion of explicit counterions in the modeling shows that the description of the environment is important in order to obtain a realistic interfacial energy level alignment. A comparison of calculated electronic coupling strengths suggests that both the nature of the anchor group and the inclusion of the phenylene spacer group are capable of significantly influencing electron-transfer rates across the dye-metal oxide interface.},
  author       = {Lundqvist, Maria J. and Nilsing, Mattias and Lunell, Sten and Akermark, Bjorn and Persson, Petter},
  issn         = {1520-5207},
  language     = {eng},
  number       = {41},
  pages        = {20513--20525},
  publisher    = {The American Chemical Society (ACS)},
  series       = {The Journal of Physical Chemistry Part B},
  title        = {Spacer and anchor effects on the electronic coupling in ruthenium-bis-terpyridine dye-sensitized TiO2 nanocrystals studied by DFT},
  url          = {http://dx.doi.org/10.1021/jp064045j},
  doi          = {10.1021/jp064045j},
  volume       = {110},
  year         = {2006},
}