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Nilsing, Mattias
Publications (4 of 4) Show all publications
Lundqvist, M. J., Nilsing, M., Lunell, S., Åkermark, B. & Persson, P. (2006). Spacer and anchor effects on the electronic coupling in Ruthenium-bis-terpyridine dye-sensitized TiO2 nanocrystals studied by DFT. Journal of Physical Chemistry B, 110(41), 20513-20525
Open this publication in new window or tab >>Spacer and anchor effects on the electronic coupling in Ruthenium-bis-terpyridine dye-sensitized TiO2 nanocrystals studied by DFT
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2006 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 110, no 41, p. 20513-20525Article in journal (Refereed) Published
Abstract [en]

Structural and electronic properties of TiO2 nanoparticles sensitized with a set of Ru(II)(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.

National Category
Chemical Sciences
Identifiers
urn:nbn:se:uu:diva-94853 (URN)10.1021/jp064045j (DOI)000241192200066 ()17034238 (PubMedID)
Available from: 2006-09-22 Created: 2006-09-22 Last updated: 2017-12-14Bibliographically approved
Nilsing, M., Persson, P. & Ojamaee, L. (2005). Anchor group influence on molecule-metal oxide interfaces: Periodic hybrid DFT study of pyridine bound to TiO2 via carboxylic and phosphonic acid. Chemical Physics Letters, 415(4-6), 375-380
Open this publication in new window or tab >>Anchor group influence on molecule-metal oxide interfaces: Periodic hybrid DFT study of pyridine bound to TiO2 via carboxylic and phosphonic acid
2005 (English)In: Chemical Physics Letters, Vol. 415, no 4-6, p. 375-380Article in journal (Refereed) Published
Identifiers
urn:nbn:se:uu:diva-74887 (URN)
Available from: 2007-02-13 Created: 2007-02-13 Last updated: 2011-01-11
Nilsing, M. (2005). Computational Investigation of Dye Sensitized Solar Cells: The Role of the Anchor Group. (Licentiate dissertation). : Uppsala
Open this publication in new window or tab >>Computational Investigation of Dye Sensitized Solar Cells: The Role of the Anchor Group
2005 (English)Licentiate thesis, monograph (Other scientific)
Place, publisher, year, edition, pages
Uppsala, 2005
Identifiers
urn:nbn:se:uu:diva-86505 (URN)
Available from: 2007-02-13 Created: 2007-02-13
Nilsing, M., Lunell, S., Persson, P. & Ojamäe, L. (2005). Phosphonic acid adsorption at the TiO2 anatase (101) surface investigated by periodic hybrid HF-DFT computations. Surface Science, 582(1-3), 49-60
Open this publication in new window or tab >>Phosphonic acid adsorption at the TiO2 anatase (101) surface investigated by periodic hybrid HF-DFT computations
2005 (English)In: Surface Science, Vol. 582, no 1-3, p. 49-60Article in journal (Refereed) Published
Identifiers
urn:nbn:se:uu:diva-73817 (URN)
Available from: 2007-02-01 Created: 2007-02-01 Last updated: 2011-01-11
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