"Inverted" porphyrins: a distorted adsorption geometry of free-base porphyrins on Cu(111)Electronic supplementary information (ESI) available: Computational procedures and details, additional data on the pristine and cyano-functionalized 2H-TPP on Cu(111), experimental details. See DOI: 10.1039/c7cc04182a

Based on density functional theory calculations combined with experimental results, we report and discuss an extremely distorted, "inverted" adsorption geometry of free-base tetraphenylporphyrin on Cu(111). The current findings yield new insights into a well-studied system, shedding light...

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Main Authors: Lepper, Michael, Köbl, Julia, Schmitt, Tobias, Gurrath, Martin, de Siervo, Abner, Schneider, M. Alexander, Steinrück, Hans-Peter, Meyer, Bernd, Marbach, Hubertus, Hieringer, Wolfgang
Format: Article
Language:English
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Summary:Based on density functional theory calculations combined with experimental results, we report and discuss an extremely distorted, "inverted" adsorption geometry of free-base tetraphenylporphyrin on Cu(111). The current findings yield new insights into a well-studied system, shedding light on the peculiar molecule-substrate interaction and the resulting intramolecular conformation. Peculiar "inverted" intramolecular conformation of a free-base porphyrin due to specific attractive molecule-substrate interaction.
ISSN:1359-7345
1364-548X
DOI:10.1039/c7cc04182a