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On-surface synthesis of unsaturated carbon nanostructures with regularly fused pentagon-heptagon pairs

Ian Cheng-Yi Hou1,2, Qiang Sun3, Kristjan Eimre3*, Marco Di Giovannantonio3, José I. Urgel3, Pascal Ruffieux3, Akimitsu Narita1,4, Roman Fasel3,5*, Klaus Müllen1,2

1 Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany

2 Department Chemie, Johannes Gutenberg-University Mainz, Duesbergweg 10-14, 55128 Mainz, Germany

3 Empa, Swiss Federal Laboratories for Materials Science and Technology, 8600 Dübendorf, Switzerland

4 Organic and Carbon Nanomaterials Unit, Okinawa Institute of Science and Technology Graduate University, 1919-1 Tancha, Onna-son, Kunigami, Okinawa 904-0495, Japan

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

* Corresponding authors emails: kristjan.eimre@empa.ch, roman.fasel@empa.ch
DOI10.24435/materialscloud:e0-qn [version v1]

Publication date: Oct 12, 2020

How to cite this record

Ian Cheng-Yi Hou, Qiang Sun, Kristjan Eimre, Marco Di Giovannantonio, José I. Urgel, Pascal Ruffieux, Akimitsu Narita, Roman Fasel, Klaus Müllen, On-surface synthesis of unsaturated carbon nanostructures with regularly fused pentagon-heptagon pairs, Materials Cloud Archive 2020.116 (2020), doi: 10.24435/materialscloud:e0-qn.

Description

In this record we provide data to support our recent findings for the fabrication of Unsaturated Carbon Nanostructures with Regularly Fused Pentagon–Heptagon Pairs. Multiple fused pentagon–heptagon pairs are frequently found as defects at the grain boundaries of the hexagonal graphene lattice and are suggested to have a fundamental influence on graphene-related materials. However, the construction of sp2-carbon skeletons with multiple regularly fused pentagon–heptagon pairs is challenging. In this work, we found that the pentagon–heptagon skeleton of azulene was rearranged during the thermal reaction of an azulene-incorporated organometallic polymer on Au(111). The resulting sp2-carbon frameworks were characterized by high-resolution scanning probe microscopy techniques and feature novel polycyclic architectures composed of multiple regularly fused pentagon–heptagon pairs. Moreover, the calculated analysis of its aromaticity revealed a peculiar polar electronic structure.

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calculations_au111_geo_opts.aiida
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Keywords

carbon nanostructures polymers MARVEL/DD3 SNSF CSCS open shell systems on surface synthesis

Version history:

2020.116 (version v1) [This version] Oct 12, 2020 DOI10.24435/materialscloud:e0-qn