Understanding the adsorption of CuPc and ZnPc on noble metal surfaces by combining quantum-mechanical modelling and photoelectron spectroscopy

Huang, YL and Wruss, E and Egger, DA and Kera, S and Ueno, N and Saidi, WA and Bucko, T and Wee, ATS and Zojer, E (2014) Understanding the adsorption of CuPc and ZnPc on noble metal surfaces by combining quantum-mechanical modelling and photoelectron spectroscopy. Molecules, 19 (3). 2969 - 2992.

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Abstract

Phthalocyanines are an important class of organic semiconductors and, thus, their interfaces with metals are both of fundamental and practical relevance. In the present contribution we provide a combined theoretical and experimental study, in which we show that state-of-the-art quantum-mechanical simulations are nowadays capable of treating most properties of such interfaces in a quantitatively reliable manner. This is shown for Cu-phthalocyanine (CuPc) and Zn-phthalocyanine (ZnPc) on Au(111) and Ag(111) surfaces. Using a recently developed approach for efficiently treating van der Waals (vdW) interactions at metal/organic interfaces, we calculate adsorption geometries in excellent agreement with experiments. With these geometries available, we are then able to accurately describe the interfacial electronic structure arising from molecular adsorption. We find that bonding is dominated by vdW forces for all studied interfaces. Concomitantly, charge rearrangements on Au(111) are exclusively due to Pauli pushback. On Ag(111), we additionally observe charge transfer from the metal to one of the spin-channels associated with the lowest unoccupied p-states of the molecules. Comparing the interfacial density of states with our ultraviolet photoelectron spectroscopy (UPS) experiments, we find that the use of a hybrid functionals is necessary to obtain the correct order of the electronic states.© 2014 by the authors; licensee MDPI, Basel, Switzerland.

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Details

Item Type:	Article
Status:	Published
Creators/Authors:	Creators Email Pitt Username ORCID Huang, YL Wruss, E Egger, DA Kera, S Ueno, N Saidi, WA alsaidi@pitt.edu ALSAIDI 0000-0001-6714-4832 Bucko, T Wee, ATS Zojer, E
Date:	1 January 2014
Date Type:	Publication
Journal or Publication Title:	Molecules
Volume:	19
Number:	3
Page Range:	2969 - 2992
DOI or Unique Handle:	10.3390/molecules19032969
Schools and Programs:	Swanson School of Engineering > Chemical and Petroleum Engineering
Refereed:	Yes
Date Deposited:	23 Apr 2015 14:46
Last Modified:	02 Feb 2019 15:55
URI:	http://d-scholarship.pitt.edu/id/eprint/24889

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