Spacer and anchor effects on the electronic coupling in ruthenium-bis-terpyridine dye-sensitized TiO2 nanocrystals studied by DFT
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/387924
- author
- Lundqvist, Maria J. ; Nilsing, Mattias ; Lunell, Sten ; Akermark, Bjorn and Persson, Petter LU
- organization
- publishing date
- 2006
- 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
- 2022-01-28 04:43:07
@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}},
}