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001053956 1001_ $$0P:(DE-Juel1)174294$$aHaags, Anja$$b0$$eFirst author$$ufzj
001053956 245__ $$aMulti-Orbital Charge Transfer into Nonplanar Cycloarenes Revealed with CO-Functionalized STM Tips
001053956 260__ $$aWashington, DC$$bACS$$c2026
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001053956 520__ $$aOn-surface synthesis enables the tunable preparation of diverse molecular systems with tailored properties. Recently, the highly selective synthesis of kekulene (>99%) on Cu(111) and isokekulene (92%) on Cu(110) from the same molecular precursor was demonstrated. Scanning tunneling microscopy (STM) with CO-functionalized tips can identify individual molecules based on their geometric structure at low coverage on Cu(110) but also reveals complex features arising from electronic contributions near the Fermi energy. Here, we investigate the origin of these features by simulating STM images based on a weighted sum of multiple molecular orbitals, for which we employ weights based on the calculated molecular-orbital projected density of states. This analysis provides direct experimental evidence for charge transfer from the surface into multiple formerly unoccupied molecular orbitals for single molecules of kekulene as well as isokekulene in its two nonplanar adsorption configurations. In comparison, the area-integrating photoemission orbital tomography technique confirms the charge transfer as well as the high selectivity for the formation of a full monolayer of predominantly isokekulene on Cu(110). Our STM-based approach is applicable to a wide range of adsorbed molecular systems and specifically also suited for strongly interacting surfaces, nonplanar molecules, and compounds accessible only in extremely low yields.
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001053956 536__ $$0G:(GEPRIS)385975694$$aSFB 1083 A12 - Struktur und Anregungen von hetero-epitaktischen Schichtsystemen aus schwach wechselwirkenden 2D-Materialien und molekularen Schichten (A12) (385975694)$$c385975694$$x1
001053956 536__ $$0G:(EU-Grant)101120240$$aML4Q - Machine Learning for Quantum (101120240)$$c101120240$$fHORIZON-MSCA-2022-DN-01$$x2
001053956 536__ $$0G:(EU-Grant)101071259$$aOrbital Cinema - Photoemission Orbital Cinematography: An ultrafast wave function lab (101071259)$$c101071259$$fERC-2022-SYG$$x3
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001053956 7001_ $$0P:(DE-HGF)0$$aReichmann, Alexander$$b1
001053956 7001_ $$00000-0002-3804-4573$$aRuan, Zilin$$b2
001053956 7001_ $$00000-0002-2629-6212$$aFan, Qitang$$b3
001053956 7001_ $$0P:(DE-HGF)0$$aEgger, Larissa$$b4
001053956 7001_ $$0P:(DE-HGF)0$$aKirschner, Hans$$b5
001053956 7001_ $$0P:(DE-HGF)0$$aNaumann, Tim$$b6
001053956 7001_ $$0P:(DE-HGF)0$$aWerner, Simon$$b7
001053956 7001_ $$00009-0008-5658-5729$$aKleykamp, Olaf$$b8
001053956 7001_ $$0P:(DE-Juel1)177811$$aMartinez Castro, Jose$$b9
001053956 7001_ $$0P:(DE-Juel1)162163$$aLüpke, Felix$$b10
001053956 7001_ $$0P:(DE-Juel1)167128$$aBocquet, François C.$$b11
001053956 7001_ $$0P:(DE-Juel1)128774$$aKumpf, Christian$$b12
001053956 7001_ $$0P:(DE-Juel1)128790$$aSoubatch, Serguei$$b13
001053956 7001_ $$00000-0003-2810-7419$$aGottwald, Alexander$$b14
001053956 7001_ $$00000-0001-7741-2394$$aKoller, Georg$$b15
001053956 7001_ $$0P:(DE-HGF)0$$aRamsey, Michael G.$$b16
001053956 7001_ $$0P:(DE-HGF)0$$aRichter, Mathias$$b17
001053956 7001_ $$00000-0001-8244-8201$$aSundermeyer, Jörg$$b18
001053956 7001_ $$00000-0002-8057-7795$$aPuschnig, Peter$$b19
001053956 7001_ $$00000-0001-5579-2568$$aGottfried, J. Michael$$b20
001053956 7001_ $$0P:(DE-Juel1)128791$$aTautz, F. Stefan$$b21
001053956 7001_ $$0P:(DE-Juel1)190628$$aWenzel, Sabine$$b22$$eCorresponding author
001053956 773__ $$0PERI:(DE-600)2522838-9$$a10.1021/acs.jpclett.5c03268$$gp. acs.jpclett.5c03268$$n5$$p1296–1304$$tThe journal of physical chemistry letters$$v17$$x1948-7185$$y2026
001053956 8564_ $$uhttps://pubs.acs.org/doi/10.1021/acs.jpclett.5c03268
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