Five-Membered Rings Create Off-Zero Modes in Nanographene

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Abstract

The low-energy electronic structure of nanographenes can be tuned through zero-energy π-electron states, typically referred to as zero-modes. Customizable electronic and magnetic structures have been engineered by coupling zero-modes through exchange and hybridization interactions. Manipulation of the energy of such states, however, has not yet received significant attention. We find that attaching a five-membered ring to a zigzag edge hosting a zero-mode perturbs the energy of that mode and turns it into an off-zero mode: a localized state with a distinctive electron-accepting character. Whereas the end states of typical 7-atom-wide armchair graphene nanoribbons (7-AGNRs) lose their electrons when physisorbed on Au(111) (due to its high work function), converting them into off-zero modes by introducing cyclopentadienyl five-membered rings allows them to retain their single-electron occupation. This approach enables the magnetic properties of 7-AGNR end states to be explored using scanning tunneling microscopy (STM) on a gold substrate. We find a gradual decrease of the magnetic coupling between off-zero mode end states as a function of GNR length, and evolution from a more closed-shell to a more open-shell ground state.

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Jacobse, P. H., Daugherty, M. C., Čerņevičs, K., Wang, Z., McCurdy, R. D., Yazyev, O. V., … Crommie, M. F. (2023). Five-Membered Rings Create Off-Zero Modes in Nanographene. ACS Nano, 17(24), 24901–24909. https://doi.org/10.1021/acsnano.3c06006

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