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001     1041428
005     20250414120447.0
024 7 _ |a 10.1103/PhysRevB.111.165402
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100 1 _ |a Haags, Anja
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245 _ _ |a Tomographic identification of all molecular orbitals in a wide binding-energy range
260 _ _ |a Woodbury, NY
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520 _ _ |a In the past decade, photoemission orbital tomography (POT) has evolved into a powerful tool to investigate the electronic structure of organic molecules adsorbed on surfaces. Here we show that POT allows for the comprehensive experimental identification of all molecular orbitals in a substantial binding energy range of more than 10 eV. Making use of the angular distribution of photoelectrons as a function of binding-energy, we exemplify this by extracting an orbital-resolved projected density of states for 15 𝜋 and 23 𝜎 orbitals from the experimental data of the prototypical organic molecule bisanthene (C28⁢H14) on a Cu(110) surface. These experimental results for an essentially complete set of orbitals within the given binding-energy range serve as stringent benchmarks for electronic structure methods, which we illustrate by performing density functional calculations employing four frequently used exchange-correlation functionals. By computing the respective molecular-orbital-projected densities of states, a one-to-one comparison with experimental data for an unprecedented number of 38 orbital energies became possible. The quantitative analysis of our data reveals that the range-separated hybrid functional HSE performs best for the investigated organic/metal interface. At a more fundamental level, the remarkable agreement between the experimental and the Kohn-Sham orbital energies over a binding-energy range larger than 10 eV suggests that—perhaps unexpectedly—Kohn-Sham orbitals approximate Dyson orbitals, which would rigorously account for the electron extraction process in photoemission spectroscopy but are notoriously difficult to compute, in a much better way than previously thought.
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536 _ _ |a Orbital Cinema - Photoemission Orbital Cinematography: An ultrafast wave function lab (101071259)
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536 _ _ |a SFB 1083 A12 - Struktur und Anregungen von hetero-epitaktischen Schichtsystemen aus schwach wechselwirkenden 2D-Materialien und molekularen Schichten (A12) (385975694)
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700 1 _ |a Brandstetter, Dominik
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700 1 _ |a Yang, Xiaosheng
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700 1 _ |a Egger, Larissa
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700 1 _ |a Kirschner, Hans
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700 1 _ |a Gottwald, Alexander
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700 1 _ |a Richter, Mathias
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700 1 _ |a Koller, Georg
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700 1 _ |a Bocquet, François C.
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700 1 _ |a Wagner, Christian
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700 1 _ |a Ramsey, Michael G.
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700 1 _ |a Soubatch, Serguei
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700 1 _ |a Puschnig, Peter
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700 1 _ |a Tautz, F. Stefan
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773 _ _ |a 10.1103/PhysRevB.111.165402
|g Vol. 111, no. 16, p. 165402
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