Please use this identifier to cite or link to this item: https://doi.org/10.3390/molecules19032969
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dc.titleUnderstanding the adsorption of CuPc and ZnPc on noble metal surfaces by combining quantum-mechanical modelling and photoelectron spectroscopy
dc.contributor.authorHuang, Y.L.
dc.contributor.authorWruss, E.
dc.contributor.authorEgger, D.A.
dc.contributor.authorKera, S.
dc.contributor.authorUeno, N.
dc.contributor.authorSaidi, W.A.
dc.contributor.authorBucko, T.
dc.contributor.authorWee, A.T.S.
dc.contributor.authorZojer, E.
dc.date.accessioned2014-10-16T09:48:01Z
dc.date.available2014-10-16T09:48:01Z
dc.date.issued2014
dc.identifier.citationHuang, Y.L., Wruss, E., Egger, D.A., Kera, S., Ueno, N., Saidi, W.A., Bucko, T., Wee, A.T.S., 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. ScholarBank@NUS Repository. https://doi.org/10.3390/molecules19032969
dc.identifier.issn14203049
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/98514
dc.description.abstractPhthalocyanines 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.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.3390/molecules19032969
dc.sourceScopus
dc.subjectBand-Structure
dc.subjectHybrid Functional
dc.subjectMetal/Organic Interface
dc.subjectPhthalocyanine
dc.subjectQuantum-Mechanical Simulation
dc.subjectUltraviolet Photoelectron Spectroscopy
dc.subjectVan Der Waals Interaction
dc.typeArticle
dc.contributor.departmentPHYSICS
dc.description.doi10.3390/molecules19032969
dc.description.sourcetitleMolecules
dc.description.volume19
dc.description.issue3
dc.description.page2969-2992
dc.description.codenMOLEF
dc.identifier.isiut000335826800016
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