Publication date: Jan 11, 2022
In this record, we provide the data supporting our recent results on the synthesis of nitrogen-substituted undecacene analogs. Heteroatom substitution in acenes allows to tailor their remarkable electronic properties, expected to include spin-polarization and magnetism for larger members of the acene family. Here, we present a strategy for the on-surface synthesis of three undecacene analogs substituted with four nitrogen atoms on an Au(111) substrate, by employing specifically designed diethano-bridged precursors. A similarly designed precursor is used to synthesize the pristine undecacene molecule. In the publication where the results are discussed, the experimental features of scanning probe microscopy are compared with ab initio simulations, to demonstrate that the ground state of the synthesized tetraazaundecacene has considerable open-shell character on Au(111). Additionally, we demonstrate that electronegative nitrogen atoms induce a considerable shift in energy level alignment compared to the pristine undecacene, and that the introduction of hydro-aza groups causes local anti-aromaticity in the synthesized compounds. Our work provides access to the precise fabrication of nitrogen-substituted acene and its analogs, potential building-blocks of organic electronics and spintronics, and a rich playground to explore pi-electron correlation.
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|363.7 MiB||Archive of AiiDA nodes for the adsorption configuration and scanning probe calculations for all systems except the pentagon-containing analog.|
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