Journal ArticleDOI
Coexisting Charge States in a Unary Organic Monolayer Film on a Metal.
Xiaosheng Yang,Xiaosheng Yang,Larissa Egger,Jana Fuchsberger,Martin Unzog,Daniel Lüftner,Felix Hajek,Philipp Hurdax,Matteo Jugovac,Giovanni Zamborlini,Vitaliy Feyer,Georg Koller,Peter Puschnig,F. Stefan Tautz,F. Stefan Tautz,Michael G. Ramsey,Serguei Soubatch +16 more
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TLDR
The saturated monolayer of tetracene on Ag(110) is found to consist of two molecular species which are, despite having the same orientation, electronically very different- while one molecule remains neutral, another is charged due to electron donation from the substrate.Abstract:
The electronic and geometric structures of tetracene films on Ag(110) and Cu(110) have been studied with photoemission tomography and compared to that of pentacene. Despite similar energy level alignment of the two oligoacenes on these surfaces revealed by conventional ultraviolet photoelectron spectroscopy, the momentum-space resolved photoemission tomography reveals a significant difference in both structural and electronic properties of tetracene and pentacene films. Particularly, the saturated monolayer of tetracene on Ag(110) is found to consist of two molecular species that, despite having the same orientation, are electronically very different-while one molecule remains neutral, another is charged because of electron donation from the substrate.read more
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Binding and Electronic Level Alignment of $\boldsymbol{\pi}$-Conjugated Systems on Metals
TL;DR: In this paper, the binding and energy level alignment of π$-conjugated molecules on metals is reviewed. But the authors do not consider the effect of different effects such as covalent bonding, charge transfer, and van der Waals interactions.
Journal ArticleDOI
Binding and electronic level alignment of π-conjugated systems on metals.
TL;DR: In this paper, the binding and energy level alignment of π-conjugated systems on metals has been studied in the literature, and the fundamental concepts as well as the experimental techniques and typical case studies are discussed.
Journal ArticleDOI
Fermi Level Equilibration at the Metal-Molecule Interface in Plasmonic Systems.
Andrei Stefancu,Seunghoon Lee,Li Zhu,Min Liu,Raluca Ciceo Lucacel,Emiliano Cortés,Nicolae Leopold +6 more
TL;DR: In this paper, the Fermi energy of plasmonic silver nanoparticles (AgNPs) was tuned in situ to increase the spontaneous charge transfer to aligned molecular acceptor orbitals until charge neutrality across the interface is achieved.
Journal ArticleDOI
Electronic Properties of 6,13-Diazapentacene Adsorbed on Au(111): A Quantitative Determination of Transport, Singlet and Triplet States, and Electronic Spectra
Mohsen Ajdari,Tanja Schmitt,Marvin Hoffmann,Friedrich Maass,Hilmar Reiss,Uwe H. F. Bunz,Andreas Dreuw,Petra Tegeder +7 more
TL;DR: The electronic structure of organic/metal interfaces and thin films is essential for the performance of organic-molecule-based field effect transistors and solar cells as discussed by the authors, and it is investigated in this paper.
Journal ArticleDOI
Pentacene/perfluoropentacene bilayers on Au(111) and Cu(111): impact of organic–metal coupling strength on molecular structure formation
Qi Wang,Qi Wang,Jiacheng Yang,Antoni Franco-Cañellas,Christoph Bürker,Jens Niederhausen,Pierre Dombrowski,Felix Widdascheck,Tobias Breuer,Gregor Witte,Alexander Gerlach,Steffen Duhm,Frank Schreiber +12 more
TL;DR: In this article, a comprehensive study of the properties on a simplified model system of a donor-acceptor (D-A) bilayer structure is presented, using ultraviolet photoelectron spectroscopy (UPS), X-ray photo-electric spectrography (XPS), low-energy electron diffraction (LEED) and normal-incidence X -ray standing wave (NIXSW) measurements.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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Projector augmented-wave method
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Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
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High-precision sampling for Brillouin-zone integration in metals
TL;DR: Presentation d'une methode d'echantillonnage pour l'integration de la zone de Brillouin qui converge exponentiellement avec le nombre de points d’echant Dillonnage, sans perte de precision des techniques d'elargissement (broadening).
Journal ArticleDOI
Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data
TL;DR: It is shown that the effective atomic C6 coefficients depend strongly on the bonding environment of an atom in a molecule, and the van der Waals radii and the damping function in the C6R(-6) correction method for density-functional theory calculations.