Publication date: Jul 29, 2020
Coronoids, polycyclic aromatic hydrocarbons with geometrically defined cavities, are promising model structures of porous graphene. This record contains data to support our recent research where we report the on-surface synthesis of C168 and C140 coronoids, referred to as - and coronoid, respectively, using 5,9-dibromo-14-phenylbenzo[m]tetraphene as the precursor. These coronoids entail large cavities (>1 nm) with inner zigzag edges, distinct from their outer armchair edges. While coronoid is planar, coronoid is not. Low-temperature scanning tunneling microscopy/spectroscopy and noncontact atomic force microscopy unveil structural and electronic properties in accordance with those obtained from density functional theory calculations. Detailed analysis of ring current effects identifies the rings with the highest aromaticity of these coronoids, whose pattern matches their Clar structure. The pores of the obtained coronoids offer intriguing possibilities of further functionalization toward advanced host–guest applications.
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|21.0 KiB||ReadME file in yaml format describing the content of the record|
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|429.9 MiB||archive of AiiDA nodes for the calculations performed within AiiDA|