Publication date: Jul 29, 2020
Zethrenes are model diradicaloids with potential applications in spintronics and optoelectronics. Despite a rich chemistry in solution, on-surface synthesis of zethrenes has never been demonstrated. This record contains data to support our recent publication where we report the on-surface synthesis of super-heptazethrene on Au(111). Scanning tunneling spectroscopy investigations reveal that super-heptazethrene exhibits an exceedingly low HOMO–LUMO gap of 230 meV and, in contrast to its open-shell singlet ground state in the solution phase and in the solid-state, likely adopts a closed-shell ground state on Au(111).
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|13.5 KiB||ReadME file in yaml format describing the files contained in the record|
|220.5 MiB||AiiDA nodes of the calculations performed for the molecules on substrates|
|13.9 MiB||Tar file containing all files listed in ReadME.yaml|