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Large-cavity coronoids with different inner and outer edge structures

Marco Di Giovannantonio1, Xuelin Yao2, Kristjan Eimre1, José I. Urgel1, Pascal Ruffieux1, Carlo A. Pignedoli1*, Klaus Müllen2,3, Roman Fasel1,4*, Akimitsu Narita2,5

1 Empa, Swiss Federal Laboratories for Materials Science and Technology, nanotech@surfaces Laboratory, 8600 Dübendorf, Switzerland

2 Max Planck Institute for Polymer Research, 55128 Mainz, Germany

3 Institute of Physical Chemistry, Johannes Gutenberg University Mainz, Duesbergweg 10-14, 55128 Mainz, Germany

4 Department of Chemistry and Biochemistry, University of Bern, 3012 Bern, Switzerland

5 Organic and Carbon Nanomaterials Unit, Okinawa Institute of Science and Technology Graduate University, Okinawa 904-0495, Japan

* Corresponding authors emails: carlo.pignedoli@empa.ch, roman.fasel@empa.ch
DOI10.24435/materialscloud:9p-j0 [version v1]

Publication date: Jul 29, 2020

How to cite this record

Marco Di Giovannantonio, Xuelin Yao, Kristjan Eimre, José I. Urgel, Pascal Ruffieux, Carlo A. Pignedoli, Klaus Müllen, Roman Fasel, Akimitsu Narita, Large-cavity coronoids with different inner and outer edge structures, Materials Cloud Archive 2020.83 (2020), doi: 10.24435/materialscloud:9p-j0.


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 [6]- and [5]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 [6]coronoid is planar, [5]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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External references

Journal reference
M. Di Giovannantonio, X. Yao, K. Eimre, J. I. Urgel, P. Ruffieux, C. A. Pignedoli, K. Müllen, R. Fasel, and A. Narita, J. Am. Chem. Soc. 142, 12046–12050 (2020). doi:10.1021/jacs.0c05268


MARVEL/DD3 SNSF CSCS ab initio coronoid aromaticity

Version history:

2020.83 (version v1) [This version] Jul 29, 2020 DOI10.24435/materialscloud:9p-j0