dc.identifier.uri |
http://dx.doi.org/10.15488/2759 |
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dc.identifier.uri |
http://www.repo.uni-hannover.de/handle/123456789/2785 |
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dc.contributor.author |
Bredow, T.
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dc.contributor.author |
Tegenkamp, Christoph
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dc.contributor.author |
Pfnür, Herbert
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dc.contributor.author |
Meyer, J.
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dc.contributor.author |
Maslyuk, V.V.
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dc.contributor.author |
Mertig, I.
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dc.date.accessioned |
2018-02-19T13:57:48Z |
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dc.date.available |
2018-02-19T13:57:48Z |
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dc.date.issued |
2008 |
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dc.identifier.citation |
Bredow, T.; Tegenkamp, C.; Pfnür, H.; Meyer, J.; Maslyuk, V.V.; Mertig, I.: Ferrocene-1,1' -dithiol as molecular wire between Ag electrodes: The role of surface defects. In: Journal of Chemical Physics 128 (2008), Nr. 6, 64704. DOI: https://doi.org/10.1063/1.2827867 |
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dc.description.abstract |
The interaction of ferrocene- 1, 1' -dithiol (FDT) with two parallel Ag(111) surfaces has been theoretically studied at density-functional level. The effect of surface defects on the energetic and electronic structure was investigated. The electronic transport properties are studied with the nonequilibrium Green's function approach. The adsorption geometry has a strong effect on the electronic levels and conductivity. The presence of point defects strongly enhances the molecule-surface interaction but has a surprisingly small effect on the density of states near the Fermi energy. The FDT-surface bond is particularly strong near terraces or steps and leads to significant shifts of the molecular orbitals relative to the gas phase. For all considered defect types except the single adatom the electronic conductivity through the FDT molecule is decreased compared to adsorption on perfect surfaces. © 2008 American Institute of Physics. |
eng |
dc.language.iso |
eng |
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dc.publisher |
College Park, MD : American Institute of Physics |
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dc.relation.ispartofseries |
Journal of Chemical Physics 128 (2008), Nr. 6 |
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dc.rights |
Es gilt deutsches Urheberrecht. Das Dokument darf zum eigenen Gebrauch kostenfrei genutzt, aber nicht im Internet bereitgestellt oder an Außenstehende weitergegeben werden. |
|
dc.subject |
Electric conductivity |
eng |
dc.subject |
Fermi level |
eng |
dc.subject |
Green's function |
eng |
dc.subject |
Molecular electronics |
eng |
dc.subject |
Molecular orbitals |
eng |
dc.subject |
Point defects |
eng |
dc.subject |
Silver compounds |
eng |
dc.subject |
Transport properties |
eng |
dc.subject |
Adsorption geometry |
eng |
dc.subject |
Electronic levels |
eng |
dc.subject |
Gas phase |
eng |
dc.subject |
Iron compounds |
eng |
dc.subject |
ferrocene |
eng |
dc.subject |
ferrocene 1,1' dithiol |
eng |
dc.subject |
ferrocene-1,1'-dithiol |
eng |
dc.subject |
ferrous ion |
eng |
dc.subject |
silver |
eng |
dc.subject |
thiol derivative |
eng |
dc.subject |
adsorption |
eng |
dc.subject |
article |
eng |
dc.subject |
chemical model |
eng |
dc.subject |
chemistry |
eng |
dc.subject |
electric conductivity |
eng |
dc.subject |
electrode |
eng |
dc.subject |
electron |
eng |
dc.subject |
surface property |
eng |
dc.subject |
Adsorption |
eng |
dc.subject |
Electric Conductivity |
eng |
dc.subject |
Electrodes |
eng |
dc.subject |
Electrons |
eng |
dc.subject |
Ferrous Compounds |
eng |
dc.subject |
Models, Chemical |
eng |
dc.subject |
Silver |
eng |
dc.subject |
Sulfhydryl Compounds |
eng |
dc.subject |
Surface Properties |
eng |
dc.subject.ddc |
530 | Physik
|
ger |
dc.title |
Ferrocene-1,1' -dithiol as molecular wire between Ag electrodes: The role of surface defects |
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dc.type |
Article |
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dc.type |
Text |
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dc.relation.issn |
0021-9606 |
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dc.relation.doi |
https://doi.org/10.1063/1.2827867 |
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dc.bibliographicCitation.issue |
6 |
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dc.bibliographicCitation.volume |
128 |
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dc.bibliographicCitation.firstPage |
64704 |
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dc.description.version |
publishedVersion |
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tib.accessRights |
frei zug�nglich |
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