English
 
User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT
  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.

Item is

Basic

show hide
Item Permalink: http://hdl.handle.net/21.11116/0000-0003-3ED5-8 Version Permalink: http://hdl.handle.net/21.11116/0000-0003-A4C3-7
Genre: Journal Article

Files

show Files
hide Files
:
1.5084027.pdf (Publisher version), 8MB
 
File Permalink:
-
Name:
1.5084027.pdf
Description:
-
Visibility:
Private
MIME-Type / Checksum:
application/pdf
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-
:
cu111_2h-p_final.xyz.txt (Supplementary material), 12KB
 
File Permalink:
-
Name:
cu111_2h-p_final.xyz.txt
Description:
-
Visibility:
Private
MIME-Type / Checksum:
text/plain
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-
:
cu111_cu-p_mean.xyz.txt (Supplementary material), 12KB
 
File Permalink:
-
Name:
cu111_cu-p_mean.xyz.txt
Description:
-
Visibility:
Private
MIME-Type / Checksum:
text/plain
Technical Metadata:
Copyright Date:
-
Copyright Info:
-
License:
-
:
1905.02339.pdf (Preprint), 3MB
Name:
1905.02339.pdf
Description:
Downloaded from arxiv.org: 2019-05-21
Visibility:
Public
MIME-Type / Checksum:
application/pdf / [MD5]
Technical Metadata:
Copyright Date:
2019
Copyright Info:
© the Author(s)

Locators

show
hide
Locator:
https://dx.doi.org/10.1063/1.5084027 (Publisher version)
Description:
-
Locator:
https://arxiv.org/abs/1905.02339 (Preprint)
Description:
-

Creators

show
hide
 Creators:
Duncan, D. A.1, 2, Author
Aguilar, P. C.1, Author
Paszkiewicz, M.1, Author
Diller, K.1, 3, Author
Bondino, F.4, Author
Magnano, E.4, 5, Author
Klappenberger, F.1, Author
Píš, I.4, 6, Author
Rubio, A.7, 8, 9, Author              
Barth, J. V.1, Author
Pérez Paz, A.7, 10, Author
Allegretti, F.1, Author
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              

Content

show
hide
Free keywords: -
 Abstract: 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.

Details

show
hide
Language(s): eng - English
 Dates: 2018-12-032019-01-222019-03-012019-03-07
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1063/1.5084027
arXiv: 1905.02339
 Degree: -

Event

show

Legal Case

show

Project information

show hide
Project name : 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.
Grant ID : -
Funding program : -
Funding organization : -

Source 1

show
hide
Title: The Journal of Chemical Physics
  Other : J. Chem. Phys.
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 150 (9) Sequence Number: 094702 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226