1 README.md Data for "When Aromaticity Falls Short in Molecule–Surface Interactions" Brandhoff, Jonas aut 0009-0005-1291-5755 Brandhoff Jonas Berger, Richard Klaus aut 0000-0001-8853-870X Berger Richard Klaus Otto, Felix aut 0000-0002-2327-5950 Otto Felix Schaal, Maximilian aut 0000-0003-4533-1666 Schaal Maximilian Brill, Lorenz aut 0009-0003-3819-9203 Brill Lorenz Hofmann, Oliver T. aut 0000-0002-2120-3259 Hofmann Oliver T. Puschnig, Peter aut 0000-0002-8057-7795 Puschnig Peter Fritz, Torsten aut 0000-0001-6904-1909 Fritz Torsten Forker, Roman aut 0000-0003-0969-9180 Forker Roman 2026-06-16 2026-06-09 2026-06-08 10.1021/acs.jpcc.5c05441 When Aromaticity Falls Short in Molecule–Surface Interactions https://doi.org/10.1021/acs.jpcc.5c05441 en 160 MB This dataset contains the experimental data acquired for the investigation of charge transfer and aromaticity at metal–organic interfaces using 5,7,12,14-pentacenetetrone (P4O) adsorbed on Cu(111) and Ag(111) surfaces as model systems. The measurements comprise low-energy electron diffraction (LEED), scanning tunneling microscopy (STM), and photoemission orbital tomography (POT) data collected from highly ordered molecular monolayers. The LEED and STM data provide information on the structural arrangement and adsorption geometry of the molecular films, while the POT measurements probe the electronic structure and orbital occupation of the adsorbed molecules. Together, these data were used to investigate how adsorption on metal surfaces modifies the molecular π-system and drives charge transfer across the interface. https://doi.org/10.1021/acs.jpcc.5c05441 LEED Photoemission orbital tomography Rastertunnelmikroskopie 530 Land Thüringen Landesgraduiertenstipendium Austrian Science Fund MAP-DESIGN 10.55776/Y1157 Austrian Science Fund Hybrid Interfaces in Thermodynamic Equilibrium 10.55776/I5170 German Research Foundation Hybrid Grenzflächen im Thermodynamischen Gleichgewicht (HI-TEq) 454392740 European Research Council Photoemission Orbital Cinematography: An ultrafast wave function lab 101071259 10.71758/refodat.87 2026-06-08T11:54:49.012Z 2026-06-16T11:30:43.043Z 2026-06-16T11:20:51.233Z 6a24d963c66b4fd798a7d8ca73e47bf6@uni-jena.de {"identifier":"10.71758/refodat.87","type":"doi","additional":"","service":"Datacite","created":"2026-06-16T11:29:37.353Z","registrationStarted":"2026-06-16T11:29:37.353Z","registered":"2026-06-16T11:29:39.252Z"} 8df7f559456b4421a7e488034161dba0@uni-jena.de