Dataset of "Chemistry-driven Assembly of Chiral [7]-Helicene on ZnO Surfaces"

Although [7]-helicene is a widely studied chiral molecule; its potential to form spin-polarized assemblies on ZnO nanostructures has not been thoroughly investigated. Here, we integrate experimental measurements with theoretical modelling to elucidate how [7]-helicene molecules interact with ZnO surfaces and organize into nanoscale islands whose morphology is highly sensitive to surface polarity. The adsorption behaviour of P/M-[7]-helicene on different ZnO facets was examined using atomic force microscopy (AFM) and magnetic circular dichroism (MCD), supported by force field molecular dynamics (FFMD) and DFTB calculations. AFM measurements show that nonpolar ZnO surfaces promote the formation of layered nanoislands with a characteristic thickness of about 4 nm; O-face polar surfaces produce similar assemblies, whereas Zn-face polar surfaces remain largely free of adsorbates, displaying only sparse aggregates. In contrast, FFMD and DFTB calculations predict negative binding energies for [7]-helicene on most ZnO surfaces, with the exception of the O-terminated (0001 ̅) facet. MCD measurements at sub-monolayer coverage were constrained by limited sensitivity, restricting detailed chiroptical analysis. Overall, these results highlight routes to control the assembly of chiral [7]-helicene on ZnO and point toward potential applications in molecular spintronic devices.