Calculated structural and electronic interactions of the ruthenium dye N3 with a titanium dioxide nanocrystal
Article Abstract:
Structural and electronic interactions between the N3 ruthenium dye and the titanium dioxide (TiO2) nanocrystal are investigated using density functional theory (DFT) and time dependent DFT calculations. The calculations indicate that both the dye and the nanocrystal make significant structural adjustments to accommodate favorable binding between the dye and the semiconductor, simultaneously involving more than one anchoring site.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Spacer and anchor effects on the electronic coupling in ruthenium-bis-terpyridine dye-sensitized TiO2 nanocrystals studied by DFT
Article Abstract:
Structural and electronic properties of TiO2 nanoparticles sensitized with a set of [Ru.sup.II](tpy)2 based dyes are investigated using density functional theory (DFT) calculations combined with time-dependent (TD) DFT calculations. Inclusion of explicit counterions in the modeling reveals that the description of the environment is important in order to obtain a realistic interfacial energy level alignment.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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The formation and stability of adsorbed formyl as a possible intermediate in Fischer-Tropsch chemistry on ruthenium
Article Abstract:
Density functional theory is used to study the formation and stabilization of the chemisorbed formyl species, HCO, on the Ru(001) surface. It is found that the eta(super 1)-HCO species attached to a Ru atom by a single Ru-C bond is unstable, and that it will convert to more strongly bound eta(super2_)- and eta(super 3)-HCO surface species.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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