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  Local adsorption structure and bonding of porphine on Cu(111) before and after self-metalation

Duncan, D. A., Aguilar, P. C., Paszkiewicz, M., Diller, K., Bondino, F., Magnano, E., et al. (2019). Local adsorption structure and bonding of porphine on Cu(111) before and after self-metalation. The Journal of Chemical Physics, 150(9): 094702. doi:10.1063/1.5084027.

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1.5084027.pdf (Verlagsversion), 8MB
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This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in J. Chem. Phys. Vol. 150 Iss. 9 and may be found at https://aip.scitation.org/doi/10.1063/1.5084027.
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cu111_2h-p_final.xyz.txt; cu111_cu-p_mean.xyz.txt
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https://dx.doi.org/10.1063/1.5084027 (Verlagsversion)
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https://arxiv.org/abs/1905.02339 (Preprint)
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 Urheber:
Duncan, D. A.1, 2, Autor
Aguilar, P. C.1, Autor
Paszkiewicz, M.1, Autor
Diller, K.1, 3, Autor
Bondino, F.4, Autor
Magnano, E.4, 5, Autor
Klappenberger, F.1, Autor
Píš, I.4, 6, Autor
Rubio, A.7, 8, 9, Autor           
Barth, J. V.1, Autor
Pérez Paz, A.7, 10, Autor
Allegretti, F.1, Autor
Affiliations:
1Physics Department E20, Technical University of Munich, ou_persistent22              
2Diamond Light Source, Harwell Science and Innovation Campus, ou_persistent22              
3Department of Chemistry, Technical University of Munich, ou_persistent22              
4IOM-CNR, Laboratorio TASC, ou_persistent22              
5Department of Physics, University of Johannesburg, ou_persistent22              
6Elettra-Sincrotrone Trieste S.C.p.A., ou_persistent22              
7Nano-Bio Spectroscopy Group and ETSF, Universidad del País Vasco, ou_persistent22              
8Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
9Center for Free-Electron Laser Science and Department of Physics, University of Hamburg, ou_persistent22              
10School of Physical Sciences and Nanotechnology, Yachay Tech University, ou_persistent22              

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 Zusammenfassung: We have experimentally determined the lateral registry and geometric structure of free-base porphine (2H-P) and copper-metalated porphine (Cu-P) adsorbed on Cu(111), by means of energy-scanned photoelectron diffraction (PhD), and compared the experimental results to density functional theory (DFT) calculations that included van der Waals corrections within the Tkatchenko-Scheffler approach. Both 2H-P and Cu-P adsorb with their center above a surface bridge site. Consistency is obtained between the experimental and DFT-predicted structural models, with a characteristic change in the corrugation of the four N atoms of the molecule’s macrocycle following metalation. Interestingly, comparison with previously published data for cobalt porphine adsorbed on the same surface evidences a distinct increase in the average height of the N atoms above the surface through the series 2H-P, Cu-P, and cobalt porphine. Such an increase strikingly anti-correlates the DFT-predicted adsorption strength, with 2H-P having the smallest adsorption height despite the weakest calculated adsorption energy. In addition, our findings suggest that for these macrocyclic compounds, substrate-to-molecule charge transfer and adsorption strength may not be univocally correlated.

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Sprache(n): eng - English
 Datum: 2018-12-032019-01-222019-03-012019-03-07
 Publikationsstatus: Erschienen
 Seiten: -
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Expertenbegutachtung
 Identifikatoren: DOI: 10.1063/1.5084027
arXiv: 1905.02339
 Art des Abschluß: -

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Projektname : This work was supported by the Munich-Centre for Advanced Photonics (MAP), the ERC Advanced Grants MolArt (Project No. 247299) and QSpec-NewMat (Project No. 694097), the German Research Foundation (DFG) via KL 2294/3-1, and Grupos Consolidados UPV/EHU (IT578-13). D.A.D. acknowledges funding from the Alexander von Humboldt Foundation and the Marie Curie Intra-European Fellowship for Career Development (SiliNano, Project No. 626397). The authors gratefully acknowledge the computing resources provided by the Leibniz Supercomputing Centre (www.lrz.de) and the STFC Scientific Computing Department’s SCARF cluster. We would also like to thank Elettra Sincrotrone Trieste for the award of beam time and Willi Auwärter for helpful discussions.
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Quelle 1

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Titel: The Journal of Chemical Physics
  Andere : J. Chem. Phys.
Genre der Quelle: Zeitschrift
 Urheber:
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Ort, Verlag, Ausgabe: Woodbury, N.Y. : American Institute of Physics
Seiten: - Band / Heft: 150 (9) Artikelnummer: 094702 Start- / Endseite: - Identifikator: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226