Local Adsorption Structure and Bonding of Porphine on Cu(111) Before and After Self-Metalation
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. 150, 094702 (2019) and may be found at http://dx.doi.org/10.1063/1.5084027 Local adsorption structure and bonding of porphine on Cu(111) before and after self-metalation D. A. Duncan1,2*, P. Casado Aguilar1, M. Paszkiewicz1, K. Diller1,3, F. Bondino4, E. Magnano4,5, F. Klappenberger1, I. Píš4,6, A. Rubio7,8,9, J. V. Barth1, A. Pérez Paz7,10*, F. Allegretti1* 1 Technical University of Munich, Department of Physics E20, 85748 Garching, Germany. 2 Diamond Light Source, Harwell Science and Innovation Campus, Didcot, OX11 0DE, United Kingdom. 3 Technical University of Munich, Department of Chemistry, 85748 Garching, Germany. 4 IOM-CNR, Laboratorio TASC, S.S. 14-km 163.5, 34149 Basovizza, Trieste, Italy. 5 Department of Physics, University of Johannesburg, PO Box 524, Auckland Park, 2006, Johannesburg, South Africa 6 Elettra-Sincrotrone Trieste S.C.p.A., S.S. 14-km 163.5, 34149 Basovizza, Trieste, Italy 7 Nano-Bio Spectroscopy Group and ETSF, Universidad del País Vasco, 20018 San Sebastián, Spain 8 Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, 22761 Hamburg, Germany 9 Center for Free-Electron Laser Science & Department of Physics, University of Hamburg, Luruper Chaussee 149, 22761 Hamburg, Germany 10 School of Physical Sciences and Nanotechnology, Yachay Tech University, Urcuquí 100119, Ecuador 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.
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