dc.identifier.uri |
http://dx.doi.org/10.15488/2762 |
|
dc.identifier.uri |
http://www.repo.uni-hannover.de/handle/123456789/2788 |
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dc.contributor.author |
Meyer, J.
|
|
dc.contributor.author |
Bredow, T.
|
|
dc.contributor.author |
Tegenkamp, Christoph
|
|
dc.contributor.author |
Pfnür, Herbert
|
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dc.date.accessioned |
2018-02-19T13:57:49Z |
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dc.date.available |
2018-02-19T13:57:49Z |
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dc.date.issued |
2006 |
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dc.identifier.citation |
Meyer, J.; Bredow, T.; Tegenkamp, C.; Pfnür, H.: Thiol and thiolate bond formation of ferrocene-1,1-dithiol to a Ag(111) surface. In: Journal of Chemical Physics 125 (2006), Nr. 19, 194705. DOI: https://doi.org/10.1063/1.2387169 |
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dc.description.abstract |
Using density functional calculations, we show that the adsorption of ferrocene dithiol on the Ag(111) surface is remarkably flexible, i.e., a large number of different configurations have binding energies that differ by less than 0.1 eV per molecule. The thiolate bond is slightly favored over the thiol bond (by less than 0.1 eV) but may not be formed due to considerable activation barriers. Electronically, we found that the thiolate bound molecule is conducting, whereas thiol bonds turn it into semiconducting. © 2006 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 125 (2006), Nr. 19 |
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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 |
Activation energy |
eng |
dc.subject |
Binding energy |
eng |
dc.subject |
Probability density function |
eng |
dc.subject |
Silver compounds |
eng |
dc.subject |
Surface chemistry |
eng |
dc.subject |
Activation barriers |
eng |
dc.subject |
Density functional calculations |
eng |
dc.subject |
Thiol bonds |
eng |
dc.subject |
Organometallics |
eng |
dc.subject.ddc |
530 | Physik
|
ger |
dc.title |
Thiol and thiolate bond formation of ferrocene-1,1-dithiol to a Ag(111) surface |
eng |
dc.type |
Article |
|
dc.type |
Text |
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dc.relation.issn |
0021-9606 |
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dc.relation.doi |
https://doi.org/10.1063/1.2387169 |
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dc.bibliographicCitation.issue |
19 |
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dc.bibliographicCitation.volume |
125 |
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dc.bibliographicCitation.firstPage |
194705 |
|
dc.description.version |
publishedVersion |
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tib.accessRights |
frei zug�nglich |
|