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Adsorption Conformation and Lateral Registry of Cobalt Porphine on Cu(111)

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Rubio,  A.
Nano-Bio Spectroscopy Group and ETSF, Universidad del País Vasco;
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science & Department of Physics, University of Hamburg;

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Citation

Schwarz, M., Garnica, M., Duncan, D. A., Paz, A. P., Ducke, J., Deimel, P. S., et al. (2018). Adsorption Conformation and Lateral Registry of Cobalt Porphine on Cu(111). The Journal of Physical Chemistry C, 122(10), 5452-5461. doi:10.1021/acs.jpcc.7b11705.


Cite as: http://hdl.handle.net/21.11116/0000-0001-A749-1
Abstract
The tetrapyrrole macrocycle of porphine is the common core of all porphyrin molecules, an interesting class of π-conjugated molecules with relevance in natural and artificial systems. The functionality of porphines on a solid surface can be tailored by the central metal atom and its interaction with the substrate. In this study, we present a local adsorption geometry determination for cobalt porphine on Cu(111) by means of complementary scanning tunneling microscopy, high-resolution X-ray photoelectron spectroscopy, X-ray standing wave measurements, and density functional theory calculations. Specifically, the Co center was determined to be at an adsorption height of 2.25 ± 0.04 Å occupying a bridge site. The macrocycle adopts a moderate asymmetric saddle-shape conformation, with the two pyrrole groups that are aligned perpendicular to the densely packed direction of the Cu(111) surface tilted away from the surface plane.